2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide

C13H14F3N3O2 — CID 77070362

IUPAC2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide
SMILESNC(=NO)c1ccc(NC(=O)CC2CC2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)10-6-8(3-4-9(10)12(17)19-21)18-11(20)5-7-1-2-7/h3-4,6-7,21H,1-2,5H2,(H2,17,19)(H,18,20)
InChIKeyCJSRUIUMLXKLAO-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.54
Rot. Bonds4

About 2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide

2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 77070362) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide
PubChem CID77070362
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide
SMILESNC(=NO)c1ccc(NC(=O)CC2CC2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)10-6-8(3-4-9(10)12(17)19-21)18-11(20)5-7-1-2-7/h3-4,6-7,21H,1-2,5H2,(H2,17,19)(H,18,20)
InChIKeyCJSRUIUMLXKLAO-UHFFFAOYSA-N
XLogP2.54
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate
CID 77070330
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-2-cyclopentylacetamide
CID 65482981
4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide
CID 77099519
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 119697637
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide
CID 107790328
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
CID 65484160
2-chloro-4-[(2-piperidin-4-ylacetyl)amino]benzamide
CID 61030452
N-(6-bromonaphthalen-2-yl)-2-cyclopropylacetamide
CID 81004000
N-(3-amino-4-fluorophenyl)-2-cyclobutylacetamide
CID 103805248
N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclobutylacetamide
CID 103166180
2-cyclopropyl-N-(4-sulfanylphenyl)acetamide
CID 68600520
2-cyclopropyl-N-phenylacetamide
CID 60753326

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide (CID 77070362) is 2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide is NC(=NO)c1ccc(NC(=O)CC2CC2)cc1C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CJSRUIUMLXKLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)10-6-8(3-4-9(10)12(17)19-21)18-11(20)5-7-1-2-7/h3-4,6-7,21H,1-2,5H2,(H2,17,19)(H,18,20).
What are the key properties of 2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide?
2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 301.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 77070362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).