(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

C15H10Cl2F7NO — CID 171242731

IUPAC(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C15H9ClF7NO.ClH/c16-11-6-8(14(18,19)20)5-10(12(11)17)13(24)7-1-3-9(4-2-7)25-15(21,22)23;/h1-6,13H,24H2;1H/t13-;/m0./s1
InChIKeyXEDFVUBMJBQAME-ZOWNYOTGSA-N
MW424.14 g/mol
LogP5.87
Rot. Bonds3

About (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (PubChem CID 171242731) has the molecular formula C15H10Cl2F7NO and a molecular weight of 424.14 g/mol. Its IUPAC name is (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
PubChem CID171242731
Molecular FormulaC15H10Cl2F7NO
Molecular Weight424.14 g/mol
Exact Mass423.00
IUPAC Name(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C15H9ClF7NO.ClH/c16-11-6-8(14(18,19)20)5-10(12(11)17)13(24)7-1-3-9(4-2-7)25-15(21,22)23;/h1-6,13H,24H2;1H/t13-;/m0./s1
InChIKeyXEDFVUBMJBQAME-ZOWNYOTGSA-N
XLogP5.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.14
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242871
(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248862
(S)-(2-chloro-4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171241069
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242075
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)phenol
CID 171258095
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255988
(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245927
(R)-(4-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171239714
(R)-[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171249000
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171228766
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
CID 171255948

Frequently Asked Questions

What is the IUPAC name of (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The IUPAC name of (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (CID 171242731) is (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.
What is the SMILES notation for (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The canonical SMILES for (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is Cl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The InChIKey is XEDFVUBMJBQAME-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H9ClF7NO.ClH/c16-11-6-8(14(18,19)20)5-10(12(11)17)13(24)7-1-3-9(4-2-7)25-15(21,22)23;/h1-6,13H,24H2;1H/t13-;/m0./s1.
What are the key properties of (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride has a molecular weight of 424.14 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 171242731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).