2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride

C14H11BrCl2F3NO2 — CID 171253007

IUPAC2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(Cl)ccc(Br)c1O
InChIInChI=1S/C14H10BrClF3NO2.ClH/c15-9-5-6-10(16)11(13(9)21)12(20)7-1-3-8(4-2-7)22-14(17,18)19;/h1-6,12,21H,20H2;1H/t12-;/m0./s1
InChIKeyZVEWLZNNGWBVKH-YDALLXLXSA-N
MW433.05 g/mol
LogP5.18
Rot. Bonds3

About 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride (PubChem CID 171253007) has the molecular formula C14H11BrCl2F3NO2 and a molecular weight of 433.05 g/mol. Its IUPAC name is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride
PubChem CID171253007
Molecular FormulaC14H11BrCl2F3NO2
Molecular Weight433.05 g/mol
Exact Mass430.93
IUPAC Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(Cl)ccc(Br)c1O
InChIInChI=1S/C14H10BrClF3NO2.ClH/c15-9-5-6-10(16)11(13(9)21)12(20)7-1-3-8(4-2-7)22-14(17,18)19;/h1-6,12,21H,20H2;1H/t12-;/m0./s1
InChIKeyZVEWLZNNGWBVKH-YDALLXLXSA-N
XLogP5.18
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.05
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,6-dibromophenol
CID 171256661
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride
CID 171256311
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol
CID 171244876
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
CID 171257942
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255988
(S)-[2-chloro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242871
(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240548
(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244775
6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride
CID 171256940
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride
CID 171254288

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride?
The IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride (CID 171253007) is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride is Cl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(Cl)ccc(Br)c1O.
What is the InChIKey of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride?
The InChIKey is ZVEWLZNNGWBVKH-YDALLXLXSA-N. The full InChI is InChI=1S/C14H10BrClF3NO2.ClH/c15-9-5-6-10(16)11(13(9)21)12(20)7-1-3-8(4-2-7)22-14(17,18)19;/h1-6,12,21H,20H2;1H/t12-;/m0./s1.
What are the key properties of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride?
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride has a molecular weight of 433.05 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride is sourced from PubChem (CID 171253007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).