3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile

C15H10F4N2O2 — CID 171256079

IUPAC3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1c(F)ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C15H10F4N2O2/c16-12-6-5-10(14(22)11(12)7-20)13(21)8-1-3-9(4-2-8)23-15(17,18)19/h1-6,13,22H,21H2/t13-/m0/s1
InChIKeyDXTLPYCPHQLNBC-ZDUSSCGKSA-N
MW326.25 g/mol
LogP3.35
Rot. Bonds3

About 3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile

3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile (PubChem CID 171256079) has the molecular formula C15H10F4N2O2 and a molecular weight of 326.25 g/mol. Its IUPAC name is 3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile
PubChem CID171256079
Molecular FormulaC15H10F4N2O2
Molecular Weight326.25 g/mol
Exact Mass326.07
IUPAC Name3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1c(F)ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C15H10F4N2O2/c16-12-6-5-10(14(22)11(12)7-20)13(21)8-1-3-9(4-2-8)23-15(17,18)19/h1-6,13,22H,21H2/t13-/m0/s1
InChIKeyDXTLPYCPHQLNBC-ZDUSSCGKSA-N
XLogP3.35
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,3-difluorophenol
CID 171256466
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol
CID 171239131
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
CID 171239132
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluorophenol
CID 171245952
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
CID 171255948
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255541
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluoro-6-methylphenol
CID 171257315
(S)-(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239584
(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248862
(R)-(4-chloro-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171250333
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile (CID 171256079) is 3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile is N#Cc1c(F)ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1O.
What is the InChIKey of 3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile?
The InChIKey is DXTLPYCPHQLNBC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H10F4N2O2/c16-12-6-5-10(14(22)11(12)7-20)13(21)8-1-3-9(4-2-8)23-15(17,18)19/h1-6,13,22H,21H2/t13-/m0/s1.
What are the key properties of 3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile?
3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile has a molecular weight of 326.25 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 171256079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).