(3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid

C10H6F3N3O3 — CID 87972235

IUPAC(3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid
SMILESN#Cc1cccc(N(NC(=O)C(F)(F)F)C(=O)O)c1
InChIInChI=1S/C10H6F3N3O3/c11-10(12,13)8(17)15-16(9(18)19)7-3-1-2-6(4-7)5-14/h1-4H,(H,15,17)(H,18,19)
InChIKeyXWRMVAITGBXEEX-UHFFFAOYSA-N
MW273.17 g/mol
LogP1.64
Rot. Bonds1

About (3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid

(3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid (PubChem CID 87972235) has the molecular formula C10H6F3N3O3 and a molecular weight of 273.17 g/mol. Its IUPAC name is (3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid.

Molecular Properties

Compound Name(3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid
PubChem CID87972235
Molecular FormulaC10H6F3N3O3
Molecular Weight273.17 g/mol
Exact Mass273.04
IUPAC Name(3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid
SMILESN#Cc1cccc(N(NC(=O)C(F)(F)F)C(=O)O)c1
InChIInChI=1S/C10H6F3N3O3/c11-10(12,13)8(17)15-16(9(18)19)7-3-1-2-6(4-7)5-14/h1-4H,(H,15,17)(H,18,19)
InChIKeyXWRMVAITGBXEEX-UHFFFAOYSA-N
XLogP1.64
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 144916386
(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid
CID 144916501
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate
CID 71328508
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
methyl 2-(3-cyano-N-propylanilino)acetate
CID 102815922
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 68662259
3,5-diamino-N-(3-cyanophenyl)-N-methylbenzamide
CID 62983145
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
2-(3-cyano-N-methylanilino)-3-fluoropyridine-4-carboxylic acid
CID 105382290

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid?
The IUPAC name of (3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid (CID 87972235) is (3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid.
What is the SMILES notation for (3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid?
The canonical SMILES for (3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid is N#Cc1cccc(N(NC(=O)C(F)(F)F)C(=O)O)c1.
What is the InChIKey of (3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid?
The InChIKey is XWRMVAITGBXEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3/c11-10(12,13)8(17)15-16(9(18)19)7-3-1-2-6(4-7)5-14/h1-4H,(H,15,17)(H,18,19).
What are the key properties of (3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid?
(3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid has a molecular weight of 273.17 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid is sourced from PubChem (CID 87972235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).