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

C14H10BrF4NO — CID 171240548

IUPAC(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(F)ccc1Br
InChIInChI=1S/C14H10BrF4NO/c15-12-6-3-9(16)7-11(12)13(20)8-1-4-10(5-2-8)21-14(17,18)19/h1-7,13H,20H2/t13-/m0/s1
InChIKeyKCBPATZYPOYVNI-ZDUSSCGKSA-N
MW364.14 g/mol
LogP4.53
Rot. Bonds3

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

(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 171240548) has the molecular formula C14H10BrF4NO and a molecular weight of 364.14 g/mol. Its IUPAC name is (S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
PubChem CID171240548
Molecular FormulaC14H10BrF4NO
Molecular Weight364.14 g/mol
Exact Mass362.99
IUPAC Name(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(F)ccc1Br
InChIInChI=1S/C14H10BrF4NO/c15-12-6-3-9(16)7-11(12)13(20)8-1-4-10(5-2-8)21-14(17,18)19/h1-7,13H,20H2/t13-/m0/s1
InChIKeyKCBPATZYPOYVNI-ZDUSSCGKSA-N
XLogP4.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244775
(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242075
(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171241289
(S)-(2-chloro-4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171241069
(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245927
(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245830
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline
CID 171246069
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
CID 171257942
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,6-dibromophenol
CID 171256661
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
(3-fluoro-5-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 105016494
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255988

Frequently Asked Questions

What is the IUPAC name of (S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine (CID 171240548) is (S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine is N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(F)ccc1Br.
What is the InChIKey of (S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is KCBPATZYPOYVNI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H10BrF4NO/c15-12-6-3-9(16)7-11(12)13(20)8-1-4-10(5-2-8)21-14(17,18)19/h1-7,13H,20H2/t13-/m0/s1.
What are the key properties of (S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 364.14 g/mol, XLogP of 4.53, 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-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 171240548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).