1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine

C11H13ClF3N — CID 106867257

IUPAC1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine
SMILESCc1ccc(CC(N)CC(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H13ClF3N/c1-7-2-3-8(10(12)4-7)5-9(16)6-11(13,14)15/h2-4,9H,5-6,16H2,1H3
InChIKeyBEWZELIKERMXSX-UHFFFAOYSA-N
MW251.68 g/mol
LogP3.47
Rot. Bonds3

About 1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine

1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine (PubChem CID 106867257) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine
PubChem CID106867257
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC Name1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine
SMILESCc1ccc(CC(N)CC(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H13ClF3N/c1-7-2-3-8(10(12)4-7)5-9(16)6-11(13,14)15/h2-4,9H,5-6,16H2,1H3
InChIKeyBEWZELIKERMXSX-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-ol
CID 106867273
1-chloro-3-(2-chloro-4-methylphenyl)propan-2-amine;hydrochloride
CID 162376791
1-(2-chloro-4-methylphenyl)-3-(3,5-dimethylphenyl)propan-2-amine
CID 106868091
2-(2-chloro-4-methylphenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 106866944
5-(2-chloro-4-methylphenyl)-4-methylpentan-2-amine
CID 106870188
(2R)-3-(2-chloro-4-methylphenyl)-1,1,1-trifluoropropan-2-ol
CID 106867561
1-(2-chloro-4-methylphenyl)-3-propan-2-yloxypropan-2-amine
CID 106867926
1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
CID 106867579
2-(2-chloro-4-methylphenyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 106866965
1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 63890430
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
1-(2-chloro-4-methylphenyl)-3,3-dimethylpentan-2-amine
CID 106866597

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine (CID 106867257) is 1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine is Cc1ccc(CC(N)CC(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine?
The InChIKey is BEWZELIKERMXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c1-7-2-3-8(10(12)4-7)5-9(16)6-11(13,14)15/h2-4,9H,5-6,16H2,1H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine?
1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine has a molecular weight of 251.68 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 106867257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).