(S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine

C15H10ClF6NO — CID 171242801

IUPAC(S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C15H10ClF6NO/c16-12-10(2-1-3-11(12)14(17,18)19)13(23)8-4-6-9(7-5-8)24-15(20,21)22/h1-7,13H,23H2/t13-/m0/s1
InChIKeyLSYLLKJXSJHRTQ-ZDUSSCGKSA-N
MW369.69 g/mol
LogP5.31
Rot. Bonds3

About (S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine

(S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 171242801) has the molecular formula C15H10ClF6NO and a molecular weight of 369.69 g/mol. Its IUPAC name is (S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
PubChem CID171242801
Molecular FormulaC15H10ClF6NO
Molecular Weight369.69 g/mol
Exact Mass369.04
IUPAC Name(S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C15H10ClF6NO/c16-12-10(2-1-3-11(12)14(17,18)19)13(23)8-4-6-9(7-5-8)24-15(20,21)22/h1-7,13H,23H2/t13-/m0/s1
InChIKeyLSYLLKJXSJHRTQ-ZDUSSCGKSA-N
XLogP5.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171249000
(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240516
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255541
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol
CID 171239131
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
CID 171239132
(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride
CID 171209418
(R)-(2-fluoro-3-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248230
(S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242871
1-[2-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 78001930
(S)-(2-chloro-4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171241069
(R)-(5-chloro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171251371

Frequently Asked Questions

What is the IUPAC name of (S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine (CID 171242801) is (S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine is N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is LSYLLKJXSJHRTQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H10ClF6NO/c16-12-10(2-1-3-11(12)14(17,18)19)13(23)8-4-6-9(7-5-8)24-15(20,21)22/h1-7,13H,23H2/t13-/m0/s1.
What are the key properties of (S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
(S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 369.69 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 171242801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).