cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene

C74H89Cl8FO — CID 159946556

IUPACcumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene
SMILESCC(C)C(c1ccccc1)c1ccccc1.CC(C)Oc1cc(Cl)cc(Cl)c1.CC(C)[C@@H](C)c1cc(Cl)cc(Cl)c1.CC(C)[C@H](C)c1cc(Cl)cc(Cl)c1.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1
InChIInChI=1S/C16H18.2C11H14Cl2.C9H10Cl2O.C9H10Cl2.C9H11F.C9H12/c1-13(2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;2*1-7(2)8(3)9-4-10(12)6-11(13)5-9;1-6(2)12-9-4-7(10)3-8(11)5-9;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h3-13,16H,1-2H3;2*4-8H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-8H,1-2H3/t;2*8-;;;;/m.10..../s1
InChIKeyOBOGVYHAFGRCOL-GTCDONSISA-N
MW1297.15 g/mol
LogP27.64
Rot. Bonds12

About cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene

cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene (PubChem CID 159946556) has the molecular formula C74H89Cl8FO and a molecular weight of 1297.15 g/mol. Its IUPAC name is cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene.

Molecular Properties

Compound Namecumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene
PubChem CID159946556
Molecular FormulaC74H89Cl8FO
Molecular Weight1297.15 g/mol
Exact Mass1292.44
IUPAC Namecumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene
SMILESCC(C)C(c1ccccc1)c1ccccc1.CC(C)Oc1cc(Cl)cc(Cl)c1.CC(C)[C@@H](C)c1cc(Cl)cc(Cl)c1.CC(C)[C@H](C)c1cc(Cl)cc(Cl)c1.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1
InChIInChI=1S/C16H18.2C11H14Cl2.C9H10Cl2O.C9H10Cl2.C9H11F.C9H12/c1-13(2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;2*1-7(2)8(3)9-4-10(12)6-11(13)5-9;1-6(2)12-9-4-7(10)3-8(11)5-9;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h3-13,16H,1-2H3;2*4-8H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-8H,1-2H3/t;2*8-;;;;/m.10..../s1
InChIKeyOBOGVYHAFGRCOL-GTCDONSISA-N
XLogP27.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.15
LogP ≤ 527.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene with MolForge

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Related Compounds

1-chloro-4-(2-methyl-1-phenylpropyl)benzene
CID 22890486
1,3-dichloro-5-(3-methylbutan-2-yl)benzene
CID 59591228
cumene;1-fluoro-4-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene
CID 159517026
1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene
CID 159352730
cumene;2,4-difluoro-1-propan-2-ylbenzene
CID 156717467
(2,5-difluorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 62918976
(3-chlorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 63895368
1-(3,5-dichlorophenyl)-N-methyl-1-(3-propan-2-yloxyphenyl)methanamine
CID 105019086
1-fluoro-4-propan-2-ylbenzene;2-methylpropane
CID 177367696
1-ethoxy-4-(2-methyl-1-phenylpropyl)benzene
CID 58493580
1-fluoro-4-[2-methyl-1-(4-methylphenyl)propyl]benzene
CID 21336384
1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 142619268

Frequently Asked Questions

What is the IUPAC name of cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene?
The IUPAC name of cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene (CID 159946556) is cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene.
What is the SMILES notation for cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene?
The canonical SMILES for cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene is CC(C)C(c1ccccc1)c1ccccc1.CC(C)Oc1cc(Cl)cc(Cl)c1.CC(C)[C@@H](C)c1cc(Cl)cc(Cl)c1.CC(C)[C@H](C)c1cc(Cl)cc(Cl)c1.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.
What is the InChIKey of cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene?
The InChIKey is OBOGVYHAFGRCOL-GTCDONSISA-N. The full InChI is InChI=1S/C16H18.2C11H14Cl2.C9H10Cl2O.C9H10Cl2.C9H11F.C9H12/c1-13(2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;2*1-7(2)8(3)9-4-10(12)6-11(13)5-9;1-6(2)12-9-4-7(10)3-8(11)5-9;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h3-13,16H,1-2H3;2*4-8H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-8H,1-2H3/t;2*8-;;;;/m.10..../s1.
What are the key properties of cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene?
cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene has a molecular weight of 1297.15 g/mol, XLogP of 27.64, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1,3-dichloro-5-[(2S)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-[(2R)-3-methylbutan-2-yl]benzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-dichloro-5-propan-2-yloxybenzene;1-fluoro-4-propan-2-ylbenzene;(2-methyl-1-phenylpropyl)benzene is sourced from PubChem (CID 159946556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).