1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene

C13H16ClF3 — CID 64715364

IUPAC1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene
SMILESCC(Cl)CC(C)(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16ClF3/c1-9(14)8-12(2,3)10-6-4-5-7-11(10)13(15,16)17/h4-7,9H,8H2,1-3H3
InChIKeyQMUWPAOTBVTGBV-UHFFFAOYSA-N
MW264.72 g/mol
LogP5.00
Rot. Bonds3

About 1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene

1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene (PubChem CID 64715364) has the molecular formula C13H16ClF3 and a molecular weight of 264.72 g/mol. Its IUPAC name is 1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene
PubChem CID64715364
Molecular FormulaC13H16ClF3
Molecular Weight264.72 g/mol
Exact Mass264.09
IUPAC Name1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene
SMILESCC(Cl)CC(C)(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16ClF3/c1-9(14)8-12(2,3)10-6-4-5-7-11(10)13(15,16)17/h4-7,9H,8H2,1-3H3
InChIKeyQMUWPAOTBVTGBV-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.72
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-methyl-4-[2-(trifluoromethyl)phenyl]pentan-2-amine
CID 64715335
1-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene
CID 54002630
4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene
CID 107290343
3-methyl-N-propan-2-yl-3-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 81022627
1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene
CID 107514442
4-(4-chloro-2-methylpentan-2-yl)isoquinoline
CID 64717256
N-[2-methyl-2-[2-(trifluoromethyl)phenyl]propyl]formamide
CID 110477170
3-amino-2-[2-(trifluoromethyl)phenyl]butan-2-ol
CID 105492277
1-chloro-2-(trifluoromethyl)benzene
CID 6921
1-chloro-2-(trifluoromethyl)benzene
CID 161495124
1-bromo-3-chloro-2-(4-chloro-2-methylpentan-2-yl)benzene
CID 130505893
2-(2,4-dimethylpentan-2-yl)phenol
CID 130033445

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene (CID 64715364) is 1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene is CC(Cl)CC(C)(C)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene?
The InChIKey is QMUWPAOTBVTGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3/c1-9(14)8-12(2,3)10-6-4-5-7-11(10)13(15,16)17/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene?
1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene has a molecular weight of 264.72 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 64715364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).