2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol

C15H13F3N2O4 — CID 171258660

IUPAC2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol
SMILESCc1ccc([N+](=O)[O-])c([C@H](N)c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C15H13F3N2O4/c1-8-2-7-11(20(22)23)12(14(8)21)13(19)9-3-5-10(6-4-9)24-15(16,17)18/h2-7,13,21H,19H2,1H3/t13-/m1/s1
InChIKeyVPOAUVZBBWVZCU-CYBMUJFWSA-N
MW342.27 g/mol
LogP3.56
Rot. Bonds4

About 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol (PubChem CID 171258660) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol.

Molecular Properties

Compound Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol
PubChem CID171258660
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol
SMILESCc1ccc([N+](=O)[O-])c([C@H](N)c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C15H13F3N2O4/c1-8-2-7-11(20(22)23)12(14(8)21)13(19)9-3-5-10(6-4-9)24-15(16,17)18/h2-7,13,21H,19H2,1H3/t13-/m1/s1
InChIKeyVPOAUVZBBWVZCU-CYBMUJFWSA-N
XLogP3.56
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluoro-6-methylphenol
CID 171257315
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride
CID 171256311
6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171299221
6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride
CID 171256940
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol
CID 171251273
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436
2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
CID 131613871
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171255326
(R)-(4-fluoro-3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171248706
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methyl-6-nitrophenyl)propanoate
CID 171258637
(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244129

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol?
The IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol (CID 171258660) is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol.
What is the SMILES notation for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol?
The canonical SMILES for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol is Cc1ccc([N+](=O)[O-])c([C@H](N)c2ccc(OC(F)(F)F)cc2)c1O.
What is the InChIKey of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol?
The InChIKey is VPOAUVZBBWVZCU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-8-2-7-11(20(22)23)12(14(8)21)13(19)9-3-5-10(6-4-9)24-15(16,17)18/h2-7,13,21H,19H2,1H3/t13-/m1/s1.
What are the key properties of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol?
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol has a molecular weight of 342.27 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol is sourced from PubChem (CID 171258660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).