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

C15H11Cl2F6NO — CID 171242871

IUPAC(S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H10ClF6NO.ClH/c16-12-6-3-9(14(17,18)19)7-11(12)13(23)8-1-4-10(5-2-8)24-15(20,21)22;/h1-7,13H,23H2;1H/t13-;/m0./s1
InChIKeyCEXCCYFRAAEWAP-ZOWNYOTGSA-N
MW406.15 g/mol
LogP5.73
Rot. Bonds3

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

(S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (PubChem CID 171242871) has the molecular formula C15H11Cl2F6NO and a molecular weight of 406.15 g/mol. Its IUPAC name is (S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
PubChem CID171242871
Molecular FormulaC15H11Cl2F6NO
Molecular Weight406.15 g/mol
Exact Mass405.01
IUPAC Name(S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H10ClF6NO.ClH/c16-12-6-3-9(14(17,18)19)7-11(12)13(23)8-1-4-10(5-2-8)24-15(20,21)22;/h1-7,13H,23H2;1H/t13-;/m0./s1
InChIKeyCEXCCYFRAAEWAP-ZOWNYOTGSA-N
XLogP5.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.15
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242731
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)phenol
CID 171258095
(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242075
(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248862
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
(S)-(2-chloro-4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171241069
(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
(R)-(4-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171239714
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255988
(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245927
(S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242801
(R)-(4-chloro-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171250333

Frequently Asked Questions

What is the IUPAC name of (S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The IUPAC name of (S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (CID 171242871) is (S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.
What is the SMILES notation for (S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The canonical SMILES for (S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is Cl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The InChIKey is CEXCCYFRAAEWAP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H10ClF6NO.ClH/c16-12-6-3-9(14(17,18)19)7-11(12)13(23)8-1-4-10(5-2-8)24-15(20,21)22;/h1-7,13H,23H2;1H/t13-;/m0./s1.
What are the key properties of (S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
(S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride has a molecular weight of 406.15 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 171242871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).