2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile

C16H13F3N2O3 — CID 171255034

IUPAC2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C16H13F3N2O3/c1-23-12-7-4-10(8-20)13(15(12)22)14(21)9-2-5-11(6-3-9)24-16(17,18)19/h2-7,14,22H,21H2,1H3/t14-/m0/s1
InChIKeyMHMRKGUBZSIFCU-AWEZNQCLSA-N
MW338.29 g/mol
LogP3.22
Rot. Bonds4

About 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile (PubChem CID 171255034) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile
PubChem CID171255034
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C16H13F3N2O3/c1-23-12-7-4-10(8-20)13(15(12)22)14(21)9-2-5-11(6-3-9)24-16(17,18)19/h2-7,14,22H,21H2,1H3/t14-/m0/s1
InChIKeyMHMRKGUBZSIFCU-AWEZNQCLSA-N
XLogP3.22
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol
CID 171251792
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethoxyphenol
CID 171246193
(R)-(3,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246015
2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171258373
4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol
CID 171241821
6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride
CID 171256940
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255036
2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255019
methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride
CID 171258349
(S)-(5-bromo-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240173

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile?
The IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile (CID 171255034) is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile?
The canonical SMILES for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile is COc1ccc(C#N)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1O.
What is the InChIKey of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile?
The InChIKey is MHMRKGUBZSIFCU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-23-12-7-4-10(8-20)13(15(12)22)14(21)9-2-5-11(6-3-9)24-16(17,18)19/h2-7,14,22H,21H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile?
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile has a molecular weight of 338.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile is sourced from PubChem (CID 171255034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).