(1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine

C15H19ClF3N — CID 175074556

IUPAC(1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESCN(C)[C@H]1CCC(Cl)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H19ClF3N/c1-20(2)12-6-7-14(16)13(9-12)10-4-3-5-11(8-10)15(17,18)19/h3-5,8,12-14H,6-7,9H2,1-2H3/t12-,13?,14?/m0/s1
InChIKeyQGRDQWUMCKOAMX-HSBZDZAISA-N
MW305.77 g/mol
LogP4.51
Rot. Bonds2

About (1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine

(1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine (PubChem CID 175074556) has the molecular formula C15H19ClF3N and a molecular weight of 305.77 g/mol. Its IUPAC name is (1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine.

Molecular Properties

Compound Name(1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
PubChem CID175074556
Molecular FormulaC15H19ClF3N
Molecular Weight305.77 g/mol
Exact Mass305.12
IUPAC Name(1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESCN(C)[C@H]1CCC(Cl)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H19ClF3N/c1-20(2)12-6-7-14(16)13(9-12)10-4-3-5-11(8-10)15(17,18)19/h3-5,8,12-14H,6-7,9H2,1-2H3/t12-,13?,14?/m0/s1
InChIKeyQGRDQWUMCKOAMX-HSBZDZAISA-N
XLogP4.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The IUPAC name of (1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine (CID 175074556) is (1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine.
What is the SMILES notation for (1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The canonical SMILES for (1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine is CN(C)[C@H]1CCC(Cl)C(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The InChIKey is QGRDQWUMCKOAMX-HSBZDZAISA-N. The full InChI is InChI=1S/C15H19ClF3N/c1-20(2)12-6-7-14(16)13(9-12)10-4-3-5-11(8-10)15(17,18)19/h3-5,8,12-14H,6-7,9H2,1-2H3/t12-,13?,14?/m0/s1.
What are the key properties of (1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
(1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine has a molecular weight of 305.77 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-chloro-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine is sourced from PubChem (CID 175074556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).