1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene

C196H301F13O7 — CID 159078255

IUPAC1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(F)c(F)c1C(C)(C)C.CC(C)(C)c1cccc(C(F)(F)F)c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.COc1c(C)ccc(C(C)(C)C)c1C(C)(C)C.COc1cc(C(C)(C)C)c(C(C)(C)C)cc1C.COc1cc(C(C)(C)C)c(C(C)(C)C)cc1F.COc1ccc(C(C)(C)C)c(C(C)(C)C)c1OC.COc1ccc(F)c(C(C)(C)C)c1C(C)(C)C.COc1ccc(F)c(C(C)(C)C)c1C(C)(C)C.Cc1cc(C(C)(C)C)c(C(C)(C)C)c(F)c1F.Cc1cc(C(C)(C)C)c(C(C)(C)C)cc1F.Cc1cc(C(C)(C)C)c(C(C)(C)C)cc1F.Cc1cc(F)c(C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C16H26O2.2C16H26O.C15H21F3.C15H22F2.3C15H23FO.3C15H23F.C14H20F2.C14H22/c1-15(2,3)11-9-10-12(17-7)14(18-8)13(11)16(4,5)6;1-11-9-12(15(2,3)4)13(16(5,6)7)10-14(11)17-8;1-11-9-10-12(15(2,3)4)13(14(11)17-8)16(5,6)7;1-13(2,3)10-8-7-9-11(15(16,17)18)12(10)14(4,5)6;1-9-8-10(14(2,3)4)11(15(5,6)7)13(17)12(9)16;1-14(2,3)10-8-12(16)13(17-7)9-11(10)15(4,5)6;2*1-14(2,3)12-10(16)8-9-11(17-7)13(12)15(4,5)6;2*1-10-8-11(14(2,3)4)12(9-13(10)16)15(5,6)7;1-10-8-11(14(2,3)4)13(12(16)9-10)15(5,6)7;1-13(2,3)9-7-8-10(15)12(16)11(9)14(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6/h9-10H,1-8H3;2*9-10H,1-8H3;7-9H,1-6H3;8H,1-7H3;3*8-9H,1-7H3;3*8-9H,1-7H3;7-8H,1-6H3;7-10H,1-6H3
InChIKeyKANFIDUCOISYMC-UHFFFAOYSA-N
MW3016.53 g/mol
LogP59.98
Rot. Bonds7

About 1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene

1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene (PubChem CID 159078255) has the molecular formula C196H301F13O7 and a molecular weight of 3016.53 g/mol. Its IUPAC name is 1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene
PubChem CID159078255
Molecular FormulaC196H301F13O7
Molecular Weight3016.53 g/mol
Exact Mass3014.30
IUPAC Name1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(F)c(F)c1C(C)(C)C.CC(C)(C)c1cccc(C(F)(F)F)c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.COc1c(C)ccc(C(C)(C)C)c1C(C)(C)C.COc1cc(C(C)(C)C)c(C(C)(C)C)cc1C.COc1cc(C(C)(C)C)c(C(C)(C)C)cc1F.COc1ccc(C(C)(C)C)c(C(C)(C)C)c1OC.COc1ccc(F)c(C(C)(C)C)c1C(C)(C)C.COc1ccc(F)c(C(C)(C)C)c1C(C)(C)C.Cc1cc(C(C)(C)C)c(C(C)(C)C)c(F)c1F.Cc1cc(C(C)(C)C)c(C(C)(C)C)cc1F.Cc1cc(C(C)(C)C)c(C(C)(C)C)cc1F.Cc1cc(F)c(C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C16H26O2.2C16H26O.C15H21F3.C15H22F2.3C15H23FO.3C15H23F.C14H20F2.C14H22/c1-15(2,3)11-9-10-12(17-7)14(18-8)13(11)16(4,5)6;1-11-9-12(15(2,3)4)13(16(5,6)7)10-14(11)17-8;1-11-9-10-12(15(2,3)4)13(14(11)17-8)16(5,6)7;1-13(2,3)10-8-7-9-11(15(16,17)18)12(10)14(4,5)6;1-9-8-10(14(2,3)4)11(15(5,6)7)13(17)12(9)16;1-14(2,3)10-8-12(16)13(17-7)9-11(10)15(4,5)6;2*1-14(2,3)12-10(16)8-9-11(17-7)13(12)15(4,5)6;2*1-10-8-11(14(2,3)4)12(9-13(10)16)15(5,6)7;1-10-8-11(14(2,3)4)13(12(16)9-10)15(5,6)7;1-13(2,3)9-7-8-10(15)12(16)11(9)14(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6/h9-10H,1-8H3;2*9-10H,1-8H3;7-9H,1-6H3;8H,1-7H3;3*8-9H,1-7H3;3*8-9H,1-7H3;7-8H,1-6H3;7-10H,1-6H3
InChIKeyKANFIDUCOISYMC-UHFFFAOYSA-N
XLogP59.98
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms216
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003016.53
LogP ≤ 559.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene (CID 159078255) is 1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene is CC(C)(C)c1ccc(F)c(F)c1C(C)(C)C.CC(C)(C)c1cccc(C(F)(F)F)c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.COc1c(C)ccc(C(C)(C)C)c1C(C)(C)C.COc1cc(C(C)(C)C)c(C(C)(C)C)cc1C.COc1cc(C(C)(C)C)c(C(C)(C)C)cc1F.COc1ccc(C(C)(C)C)c(C(C)(C)C)c1OC.COc1ccc(F)c(C(C)(C)C)c1C(C)(C)C.COc1ccc(F)c(C(C)(C)C)c1C(C)(C)C.Cc1cc(C(C)(C)C)c(C(C)(C)C)c(F)c1F.Cc1cc(C(C)(C)C)c(C(C)(C)C)cc1F.Cc1cc(C(C)(C)C)c(C(C)(C)C)cc1F.Cc1cc(F)c(C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene?
The InChIKey is KANFIDUCOISYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.2C16H26O.C15H21F3.C15H22F2.3C15H23FO.3C15H23F.C14H20F2.C14H22/c1-15(2,3)11-9-10-12(17-7)14(18-8)13(11)16(4,5)6;1-11-9-12(15(2,3)4)13(16(5,6)7)10-14(11)17-8;1-11-9-10-12(15(2,3)4)13(14(11)17-8)16(5,6)7;1-13(2,3)10-8-7-9-11(15(16,17)18)12(10)14(4,5)6;1-9-8-10(14(2,3)4)11(15(5,6)7)13(17)12(9)16;1-14(2,3)10-8-12(16)13(17-7)9-11(10)15(4,5)6;2*1-14(2,3)12-10(16)8-9-11(17-7)13(12)15(4,5)6;2*1-10-8-11(14(2,3)4)12(9-13(10)16)15(5,6)7;1-10-8-11(14(2,3)4)13(12(16)9-10)15(5,6)7;1-13(2,3)9-7-8-10(15)12(16)11(9)14(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6/h9-10H,1-8H3;2*9-10H,1-8H3;7-9H,1-6H3;8H,1-7H3;3*8-9H,1-7H3;3*8-9H,1-7H3;7-8H,1-6H3;7-10H,1-6H3.
What are the key properties of 1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene?
1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene has a molecular weight of 3016.53 g/mol, XLogP of 59.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylbenzene;1,2-ditert-butyl-3,4-difluorobenzene;1,2-ditert-butyl-3,4-difluoro-5-methylbenzene;1,2-ditert-butyl-3,4-dimethoxybenzene;1,2-ditert-butyl-4-fluoro-5-methoxybenzene;bis(2,3-ditert-butyl-1-fluoro-4-methoxybenzene);1,2-ditert-butyl-3-fluoro-5-methylbenzene;bis(1,2-ditert-butyl-4-fluoro-5-methylbenzene);1,2-ditert-butyl-3-methoxy-4-methylbenzene;1,2-ditert-butyl-4-methoxy-5-methylbenzene;1,2-ditert-butyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 159078255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).