1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene

C89H129Cl2F5O — CID 157128827

IUPAC1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene
SMILESCC(C)c1ccc(C(C)C)c(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)cc1C(C)C.CC(C)c1ccc(Cl)cc1C(C)C.CC(C)c1ccc(F)cc1C(C)C.CC(C)c1cccc(Cl)c1C(C)C.CC(C)c1cccc(F)c1C(C)C.COc1cccc(C(C)C)c1C(C)C
InChIInChI=1S/C15H24.C13H17F3.C13H20O.2C12H17Cl.2C12H17F/c1-10(2)13-7-8-14(11(3)4)15(9-13)12(5)6;1-8(2)11-6-5-10(13(14,15)16)7-12(11)9(3)4;1-9(2)11-7-6-8-12(14-5)13(11)10(3)4;1-8(2)11-6-5-10(13)7-12(11)9(3)4;1-8(2)10-6-5-7-11(13)12(10)9(3)4;1-8(2)11-6-5-10(13)7-12(11)9(3)4;1-8(2)10-6-5-7-11(13)12(10)9(3)4/h7-12H,1-6H3;5-9H,1-4H3;6-10H,1-5H3;4*5-9H,1-4H3
InChIKeyAIUWEVGCCIFKMB-UHFFFAOYSA-N
MW1380.91 g/mol
LogP31.27
Rot. Bonds16

About 1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene

1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene (PubChem CID 157128827) has the molecular formula C89H129Cl2F5O and a molecular weight of 1380.91 g/mol. Its IUPAC name is 1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene
PubChem CID157128827
Molecular FormulaC89H129Cl2F5O
Molecular Weight1380.91 g/mol
Exact Mass1378.93
IUPAC Name1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene
SMILESCC(C)c1ccc(C(C)C)c(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)cc1C(C)C.CC(C)c1ccc(Cl)cc1C(C)C.CC(C)c1ccc(F)cc1C(C)C.CC(C)c1cccc(Cl)c1C(C)C.CC(C)c1cccc(F)c1C(C)C.COc1cccc(C(C)C)c1C(C)C
InChIInChI=1S/C15H24.C13H17F3.C13H20O.2C12H17Cl.2C12H17F/c1-10(2)13-7-8-14(11(3)4)15(9-13)12(5)6;1-8(2)11-6-5-10(13(14,15)16)7-12(11)9(3)4;1-9(2)11-7-6-8-12(14-5)13(11)10(3)4;1-8(2)11-6-5-10(13)7-12(11)9(3)4;1-8(2)10-6-5-7-11(13)12(10)9(3)4;1-8(2)11-6-5-10(13)7-12(11)9(3)4;1-8(2)10-6-5-7-11(13)12(10)9(3)4/h7-12H,1-6H3;5-9H,1-4H3;6-10H,1-5H3;4*5-9H,1-4H3
InChIKeyAIUWEVGCCIFKMB-UHFFFAOYSA-N
XLogP31.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001380.91
LogP ≤ 531.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene?
The IUPAC name of 1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene (CID 157128827) is 1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene.
What is the SMILES notation for 1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene?
The canonical SMILES for 1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene is CC(C)c1ccc(C(C)C)c(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)cc1C(C)C.CC(C)c1ccc(Cl)cc1C(C)C.CC(C)c1ccc(F)cc1C(C)C.CC(C)c1cccc(Cl)c1C(C)C.CC(C)c1cccc(F)c1C(C)C.COc1cccc(C(C)C)c1C(C)C.
What is the InChIKey of 1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene?
The InChIKey is AIUWEVGCCIFKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C13H17F3.C13H20O.2C12H17Cl.2C12H17F/c1-10(2)13-7-8-14(11(3)4)15(9-13)12(5)6;1-8(2)11-6-5-10(13(14,15)16)7-12(11)9(3)4;1-9(2)11-7-6-8-12(14-5)13(11)10(3)4;1-8(2)11-6-5-10(13)7-12(11)9(3)4;1-8(2)10-6-5-7-11(13)12(10)9(3)4;1-8(2)11-6-5-10(13)7-12(11)9(3)4;1-8(2)10-6-5-7-11(13)12(10)9(3)4/h7-12H,1-6H3;5-9H,1-4H3;6-10H,1-5H3;4*5-9H,1-4H3.
What are the key properties of 1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene?
1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene has a molecular weight of 1380.91 g/mol, XLogP of 31.27, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-di(propan-2-yl)benzene;4-chloro-1,2-di(propan-2-yl)benzene;1,2-di(propan-2-yl)-4-(trifluoromethyl)benzene;1-fluoro-2,3-di(propan-2-yl)benzene;4-fluoro-1,2-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene is sourced from PubChem (CID 157128827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).