(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine

C12H16F3N — CID 171225417

IUPAC(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine
SMILESCC(C)CC[C@H](N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H16F3N/c1-7(2)3-4-11(16)8-5-9(13)12(15)10(14)6-8/h5-7,11H,3-4,16H2,1-2H3/t11-/m0/s1
InChIKeyLZQWVGLMOXRSPF-NSHDSACASA-N
MW231.26 g/mol
LogP3.54
Rot. Bonds4

About (1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine

(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine (PubChem CID 171225417) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is (1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine.

Molecular Properties

Compound Name(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine
PubChem CID171225417
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine
SMILESCC(C)CC[C@H](N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H16F3N/c1-7(2)3-4-11(16)8-5-9(13)12(15)10(14)6-8/h5-7,11H,3-4,16H2,1-2H3/t11-/m0/s1
InChIKeyLZQWVGLMOXRSPF-NSHDSACASA-N
XLogP3.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)-4-methylpentan-1-amine
CID 43210140
(1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride
CID 171225399
(1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride
CID 171225390
(1R)-1-(3,4,5-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205823
1-(3,4,5-trifluorophenyl)nonan-1-amine
CID 63417456
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857
(1R)-2-fluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 124707183
(1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine
CID 171224175
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
CID 171234593
1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine
CID 63657908
(1R)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171201487
(1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171223533

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine?
The IUPAC name of (1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine (CID 171225417) is (1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine.
What is the SMILES notation for (1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine?
The canonical SMILES for (1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine is CC(C)CC[C@H](N)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine?
The InChIKey is LZQWVGLMOXRSPF-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F3N/c1-7(2)3-4-11(16)8-5-9(13)12(15)10(14)6-8/h5-7,11H,3-4,16H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine?
(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine has a molecular weight of 231.26 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine is sourced from PubChem (CID 171225417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).