(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine

C13H17ClF3N — CID 171227133

IUPAC(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine
SMILESCC(C)CC[C@H](N)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H17ClF3N/c1-8(2)3-6-12(18)10-5-4-9(14)7-11(10)13(15,16)17/h4-5,7-8,12H,3,6,18H2,1-2H3/t12-/m0/s1
InChIKeyMSQHYGNVMHXLEH-LBPRGKRZSA-N
MW279.73 g/mol
LogP4.79
Rot. Bonds4

About (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine

(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine (PubChem CID 171227133) has the molecular formula C13H17ClF3N and a molecular weight of 279.73 g/mol. Its IUPAC name is (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine
PubChem CID171227133
Molecular FormulaC13H17ClF3N
Molecular Weight279.73 g/mol
Exact Mass279.10
IUPAC Name(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine
SMILESCC(C)CC[C@H](N)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H17ClF3N/c1-8(2)3-6-12(18)10-5-4-9(14)7-11(10)13(15,16)17/h4-5,7-8,12H,3,6,18H2,1-2H3/t12-/m0/s1
InChIKeyMSQHYGNVMHXLEH-LBPRGKRZSA-N
XLogP4.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207522
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171227093
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171209069
(1R)-1-(2,4-dichlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171212560
1-(2-bromo-4-chlorophenyl)-4-methylpentan-1-amine
CID 103947027
2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 91646208
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 171242192
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
CID 131543112
(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171229157
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184
1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methylhexan-1-amine
CID 83161775
4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene
CID 146382696

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine?
The IUPAC name of (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine (CID 171227133) is (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine.
What is the SMILES notation for (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine?
The canonical SMILES for (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine is CC(C)CC[C@H](N)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine?
The InChIKey is MSQHYGNVMHXLEH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17ClF3N/c1-8(2)3-6-12(18)10-5-4-9(14)7-11(10)13(15,16)17/h4-5,7-8,12H,3,6,18H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine?
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine has a molecular weight of 279.73 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine is sourced from PubChem (CID 171227133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).