[2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate

C16H13F3N2O3 — CID 174757424

IUPAC[2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate
SMILESNCc1cccc(NC(=O)c2cccc(C(F)(F)F)c2OC=O)c1
InChIInChI=1S/C16H13F3N2O3/c17-16(18,19)13-6-2-5-12(14(13)24-9-22)15(23)21-11-4-1-3-10(7-11)8-20/h1-7,9H,8,20H2,(H,21,23)
InChIKeySDBDIPASBNKBFW-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.95
Rot. Bonds5

About [2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate

[2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate (PubChem CID 174757424) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is [2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate.

Molecular Properties

Compound Name[2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate
PubChem CID174757424
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name[2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate
SMILESNCc1cccc(NC(=O)c2cccc(C(F)(F)F)c2OC=O)c1
InChIInChI=1S/C16H13F3N2O3/c17-16(18,19)13-6-2-5-12(14(13)24-9-22)15(23)21-11-4-1-3-10(7-11)8-20/h1-7,9H,8,20H2,(H,21,23)
InChIKeySDBDIPASBNKBFW-UHFFFAOYSA-N
XLogP2.95
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid
CID 132820245
N-[3-(aminomethyl)phenyl]-3-hydroxy-2-methylbenzamide
CID 82827341
N-(3-aminophenyl)-2-(trifluoromethyl)benzamide
CID 16774950
N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzamide
CID 55167424
N-[3-(aminomethyl)phenyl]-2-fluoro-4-methoxybenzamide
CID 103804947
N-(3-hydroxyphenyl)-2-(trifluoromethyl)benzamide
CID 1259866
N-(3-fluorophenyl)-2-(trifluoromethyl)benzamide
CID 139177364
[2-[(2,4-difluorophenyl)carbamoyl]-6-(trifluoromethyl)phenyl] formate;nitrobenzene
CID 174756942
tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918452
N-(3-methylphenyl)-2-(trifluoromethyl)benzamide
CID 846758
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
N-[3-(aminomethyl)phenyl]-5-chloro-2-methoxybenzamide
CID 63254170

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate?
The IUPAC name of [2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate (CID 174757424) is [2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate.
What is the SMILES notation for [2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate?
The canonical SMILES for [2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate is NCc1cccc(NC(=O)c2cccc(C(F)(F)F)c2OC=O)c1.
What is the InChIKey of [2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate?
The InChIKey is SDBDIPASBNKBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c17-16(18,19)13-6-2-5-12(14(13)24-9-22)15(23)21-11-4-1-3-10(7-11)8-20/h1-7,9H,8,20H2,(H,21,23).
What are the key properties of [2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate?
[2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate has a molecular weight of 338.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate is sourced from PubChem (CID 174757424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).