1-chloro-3-(2,3-dimethylbutan-2-yl)benzene

C12H17Cl — CID 118359606

IUPAC1-chloro-3-(2,3-dimethylbutan-2-yl)benzene
SMILESCC(C)C(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C12H17Cl/c1-9(2)12(3,4)10-6-5-7-11(13)8-10/h5-9H,1-4H3
InChIKeyNUBOPGOGSSPNCK-UHFFFAOYSA-N
MW196.72 g/mol
LogP4.27
Rot. Bonds2

About 1-chloro-3-(2,3-dimethylbutan-2-yl)benzene

1-chloro-3-(2,3-dimethylbutan-2-yl)benzene (PubChem CID 118359606) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 1-chloro-3-(2,3-dimethylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2,3-dimethylbutan-2-yl)benzene
PubChem CID118359606
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name1-chloro-3-(2,3-dimethylbutan-2-yl)benzene
SMILESCC(C)C(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C12H17Cl/c1-9(2)12(3,4)10-6-5-7-11(13)8-10/h5-9H,1-4H3
InChIKeyNUBOPGOGSSPNCK-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene
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CID 174401484
(1S)-1-(3-chlorophenyl)-1-fluoroethanol
CID 175477647
2-(3-chlorophenyl)-2-methylpropane-1-sulfonic acid
CID 115046431
tert-butyl 3-(3-chlorophenyl)-3-hydroxy-2-methylbutanoate
CID 66338727
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
2-(3-chlorophenyl)-3-methylhexan-2-ol
CID 107892502
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
1-(4-tert-butylphenyl)-1-(3-chlorophenyl)ethanamine
CID 63408144
2-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 10585384

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,3-dimethylbutan-2-yl)benzene?
The IUPAC name of 1-chloro-3-(2,3-dimethylbutan-2-yl)benzene (CID 118359606) is 1-chloro-3-(2,3-dimethylbutan-2-yl)benzene.
What is the SMILES notation for 1-chloro-3-(2,3-dimethylbutan-2-yl)benzene?
The canonical SMILES for 1-chloro-3-(2,3-dimethylbutan-2-yl)benzene is CC(C)C(C)(C)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(2,3-dimethylbutan-2-yl)benzene?
The InChIKey is NUBOPGOGSSPNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-9(2)12(3,4)10-6-5-7-11(13)8-10/h5-9H,1-4H3.
What are the key properties of 1-chloro-3-(2,3-dimethylbutan-2-yl)benzene?
1-chloro-3-(2,3-dimethylbutan-2-yl)benzene has a molecular weight of 196.72 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,3-dimethylbutan-2-yl)benzene is sourced from PubChem (CID 118359606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).