1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C12H12F3N3O2 — CID 80590517

IUPAC1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)7-3-1-2-4-8(7)17-10(19)11(5-6-11)9(16)18-20/h1-4,20H,5-6H2,(H2,16,18)(H,17,19)
InChIKeyNABZSMACQRCKPG-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.17
Rot. Bonds3

About 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 80590517) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID80590517
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)7-3-1-2-4-8(7)17-10(19)11(5-6-11)9(16)18-20/h1-4,20H,5-6H2,(H2,16,18)(H,17,19)
InChIKeyNABZSMACQRCKPG-UHFFFAOYSA-N
XLogP2.17
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.17
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

1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80592381
1-N-(2-propan-2-ylphenyl)-1-N'-[2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108981987
1-N-(4-fluorophenyl)-1-N'-[2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982388
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 80591264
1-amino-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 81167254
1-N'-(1-phenylethyl)-1-N-[2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108975446
N-(2-ethylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591274
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660
1-N-[(4-fluorophenyl)methyl]-1-N'-[2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108975874
3-amino-3-hydroxyimino-N-[2-(trifluoromethyl)phenyl]propanamide
CID 57365498
1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide
CID 80590427
4-amino-N-[2-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 115293483

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 80590517) is 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is N/C(=N/O)C1(C(=O)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is NABZSMACQRCKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-12(14,15)7-3-1-2-4-8(7)17-10(19)11(5-6-11)9(16)18-20/h1-4,20H,5-6H2,(H2,16,18)(H,17,19).
What are the key properties of 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 287.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80590517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).