2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol

C14H11F4NO2 — CID 171239131

IUPAC2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(F)c1O
InChIInChI=1S/C14H11F4NO2/c15-11-3-1-2-10(13(11)20)12(19)8-4-6-9(7-5-8)21-14(16,17)18/h1-7,12,20H,19H2/t12-/m0/s1
InChIKeyAGVHDGGNCCUNAP-LBPRGKRZSA-N
MW301.24 g/mol
LogP3.48
Rot. Bonds3

About 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol (PubChem CID 171239131) has the molecular formula C14H11F4NO2 and a molecular weight of 301.24 g/mol. Its IUPAC name is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol
PubChem CID171239131
Molecular FormulaC14H11F4NO2
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(F)c1O
InChIInChI=1S/C14H11F4NO2/c15-11-3-1-2-10(13(11)20)12(19)8-4-6-9(7-5-8)21-14(16,17)18/h1-7,12,20H,19H2/t12-/m0/s1
InChIKeyAGVHDGGNCCUNAP-LBPRGKRZSA-N
XLogP3.48
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 53.48
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-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
CID 171239132
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255541
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,3-difluorophenol
CID 171256466
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
CID 171255948
(S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240227
3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile
CID 171256079
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
(R)-[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171249000
(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240516
(R)-(2-fluoro-3-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248230
2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171285713

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol?
The IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol (CID 171239131) is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol.
What is the SMILES notation for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol?
The canonical SMILES for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol is N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(F)c1O.
What is the InChIKey of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol?
The InChIKey is AGVHDGGNCCUNAP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H11F4NO2/c15-11-3-1-2-10(13(11)20)12(19)8-4-6-9(7-5-8)21-14(16,17)18/h1-7,12,20H,19H2/t12-/m0/s1.
What are the key properties of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol?
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol has a molecular weight of 301.24 g/mol, XLogP of 3.48, 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-fluorophenol is sourced from PubChem (CID 171239131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).