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

C14H10ClF4NO2 — CID 171255948

IUPAC2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(F)c1O
InChIInChI=1S/C14H10ClF4NO2/c15-8-5-10(13(21)11(16)6-8)12(20)7-1-3-9(4-2-7)22-14(17,18)19/h1-6,12,21H,20H2/t12-/m0/s1
InChIKeyYVXXTXYHNHYDMB-LBPRGKRZSA-N
MW335.68 g/mol
LogP4.13
Rot. Bonds3

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

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol (PubChem CID 171255948) has the molecular formula C14H10ClF4NO2 and a molecular weight of 335.68 g/mol. Its IUPAC name is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol.

Molecular Properties

Compound Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
PubChem CID171255948
Molecular FormulaC14H10ClF4NO2
Molecular Weight335.68 g/mol
Exact Mass335.03
IUPAC Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(F)c1O
InChIInChI=1S/C14H10ClF4NO2/c15-8-5-10(13(21)11(16)6-8)12(20)7-1-3-9(4-2-7)22-14(17,18)19/h1-6,12,21H,20H2/t12-/m0/s1
InChIKeyYVXXTXYHNHYDMB-LBPRGKRZSA-N
XLogP4.13
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.68
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255988
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,3-difluorophenol
CID 171256466
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluorophenol
CID 171245952
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol
CID 171239131
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
CID 171239132
(R)-(5-chloro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171251371
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol
CID 171244876
(R)-(4-chloro-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171250333
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
CID 171257942
3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile
CID 171256079
(S)-(2-chloro-4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171241069
(R)-(2-chloro-3,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171249515

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol?
The IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol (CID 171255948) is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol.
What is the SMILES notation for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol?
The canonical SMILES for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol is N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(F)c1O.
What is the InChIKey of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol?
The InChIKey is YVXXTXYHNHYDMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H10ClF4NO2/c15-8-5-10(13(21)11(16)6-8)12(20)7-1-3-9(4-2-7)22-14(17,18)19/h1-6,12,21H,20H2/t12-/m0/s1.
What are the key properties of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol?
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol has a molecular weight of 335.68 g/mol, XLogP of 4.13, 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]-4-chloro-6-fluorophenol is sourced from PubChem (CID 171255948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).