(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine

C15H10BrF6NO — CID 171242075

IUPAC(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H10BrF6NO/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/t13-/m0/s1
InChIKeyNBIAUQXZPWADHI-ZDUSSCGKSA-N
MW414.14 g/mol
LogP5.41
Rot. Bonds3

About (S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine

(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 171242075) has the molecular formula C15H10BrF6NO and a molecular weight of 414.14 g/mol. Its IUPAC name is (S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
PubChem CID171242075
Molecular FormulaC15H10BrF6NO
Molecular Weight414.14 g/mol
Exact Mass412.98
IUPAC Name(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H10BrF6NO/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/t13-/m0/s1
InChIKeyNBIAUQXZPWADHI-ZDUSSCGKSA-N
XLogP5.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.14
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240548
(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244775
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)phenol
CID 171258095
(S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242871
(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171241289
(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248862
(2,5-dibromophenyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 43104550
(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245830
(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline
CID 171246069
(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242731

Frequently Asked Questions

What is the IUPAC name of (S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine (CID 171242075) is (S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine is N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of (S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is NBIAUQXZPWADHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H10BrF6NO/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/t13-/m0/s1.
What are the key properties of (S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 414.14 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 171242075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).