2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol

C15H14F3NO3 — CID 171251792

IUPAC2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol
SMILESCOc1cccc(O)c1[C@H](N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO3/c1-21-12-4-2-3-11(20)13(12)14(19)9-5-7-10(8-6-9)22-15(16,17)18/h2-8,14,20H,19H2,1H3/t14-/m1/s1
InChIKeyWTWYGZQDWKRLCJ-CQSZACIVSA-N
MW313.28 g/mol
LogP3.35
Rot. Bonds4

About 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol (PubChem CID 171251792) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol.

Molecular Properties

Compound Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol
PubChem CID171251792
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol
SMILESCOc1cccc(O)c1[C@H](N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO3/c1-21-12-4-2-3-11(20)13(12)14(19)9-5-7-10(8-6-9)22-15(16,17)18/h2-8,14,20H,19H2,1H3/t14-/m1/s1
InChIKeyWTWYGZQDWKRLCJ-CQSZACIVSA-N
XLogP3.35
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
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

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol
CID 171242038
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
(R)-(2-fluoro-3-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248230
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethoxyphenol
CID 171246193
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255034
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255541
(R)-(3,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246015
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523
4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol
CID 171241821
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171245719
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol
CID 171244876

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol?
The IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol (CID 171251792) is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol.
What is the SMILES notation for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol?
The canonical SMILES for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol is COc1cccc(O)c1[C@H](N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol?
The InChIKey is WTWYGZQDWKRLCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-21-12-4-2-3-11(20)13(12)14(19)9-5-7-10(8-6-9)22-15(16,17)18/h2-8,14,20H,19H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol?
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol has a molecular weight of 313.28 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol is sourced from PubChem (CID 171251792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).