(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine

C15H17F6N — CID 171229858

IUPAC(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine
SMILESN[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CCCCC1
InChIInChI=1S/C15H17F6N/c16-14(17,18)10-6-7-11(12(8-10)15(19,20)21)13(22)9-4-2-1-3-5-9/h6-9,13H,1-5,22H2/t13-/m0/s1
InChIKeyCQJBILWTYINPIM-ZDUSSCGKSA-N
MW325.30 g/mol
LogP5.30
Rot. Bonds2

About (S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine

(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine (PubChem CID 171229858) has the molecular formula C15H17F6N and a molecular weight of 325.30 g/mol. Its IUPAC name is (S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine.

Molecular Properties

Compound Name(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine
PubChem CID171229858
Molecular FormulaC15H17F6N
Molecular Weight325.30 g/mol
Exact Mass325.13
IUPAC Name(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine
SMILESN[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CCCCC1
InChIInChI=1S/C15H17F6N/c16-14(17,18)10-6-7-11(12(8-10)15(19,20)21)13(22)9-4-2-1-3-5-9/h6-9,13H,1-5,22H2/t13-/m0/s1
InChIKeyCQJBILWTYINPIM-ZDUSSCGKSA-N
XLogP5.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.30
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclopentylmethanamine
CID 171229856
(R)-[2,5-bis(trifluoromethyl)phenyl]-cyclopentylmethanamine
CID 171208851
cyclooctyl-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102754830
cyclohexyl-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102753522
(S)-[4-chloro-2-(trifluoromethyl)phenyl]-cyclopentylmethanamine
CID 171227119
(S)-cyclohexyl-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171229145
(R)-cyclopentyl-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 171209544
2-[(R)-amino(cyclohexyl)methyl]-4-(trifluoromethyl)phenol;hydrochloride
CID 171258089
(S)-[2,5-bis(trifluoromethyl)phenyl]-cyclopropylmethanamine;hydrochloride
CID 171228434
(R)-cyclohexyl-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171206677
(S)-cyclopentyl-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171226251
(R)-cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanamine
CID 131415856

Frequently Asked Questions

What is the IUPAC name of (S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine?
The IUPAC name of (S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine (CID 171229858) is (S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine.
What is the SMILES notation for (S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine?
The canonical SMILES for (S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine is N[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CCCCC1.
What is the InChIKey of (S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine?
The InChIKey is CQJBILWTYINPIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17F6N/c16-14(17,18)10-6-7-11(12(8-10)15(19,20)21)13(22)9-4-2-1-3-5-9/h6-9,13H,1-5,22H2/t13-/m0/s1.
What are the key properties of (S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine?
(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine has a molecular weight of 325.30 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine is sourced from PubChem (CID 171229858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).