1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene

C11H12ClF3 — CID 58837040

IUPAC1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H12ClF3/c1-10(2,3)7-5-4-6-8(9(7)12)11(13,14)15/h4-6H,1-3H3
InChIKeyBTWGLJPDKZDCIX-UHFFFAOYSA-N
MW236.66 g/mol
LogP4.66
Rot. Bonds

About 1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene

1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene (PubChem CID 58837040) has the molecular formula C11H12ClF3 and a molecular weight of 236.66 g/mol. Its IUPAC name is 1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene
PubChem CID58837040
Molecular FormulaC11H12ClF3
Molecular Weight236.66 g/mol
Exact Mass236.06
IUPAC Name1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H12ClF3/c1-10(2,3)7-5-4-6-8(9(7)12)11(13,14)15/h4-6H,1-3H3
InChIKeyBTWGLJPDKZDCIX-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
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CID 166568502
(3-tert-butyl-2-chlorophenoxy)-trimethylsilane
CID 167723087
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 83295681
2-chloro-3-(trifluoromethyl)benzamide
CID 3861109
1-chloro-2-(trifluoromethyl)benzene
CID 6921
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1-tert-butyl-2,3-dichloro-4-fluorobenzene
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene (CID 58837040) is 1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene is CC(C)(C)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene?
The InChIKey is BTWGLJPDKZDCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3/c1-10(2,3)7-5-4-6-8(9(7)12)11(13,14)15/h4-6H,1-3H3.
What are the key properties of 1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene?
1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene has a molecular weight of 236.66 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 58837040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).