4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide

C13H16F3N3O2 — CID 115521654

IUPAC4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide
SMILESN/C(=N/O)c1ccc(C(=O)NCCCCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)7-1-2-8-18-12(20)10-5-3-9(4-6-10)11(17)19-21/h3-6,21H,1-2,7-8H2,(H2,17,19)(H,18,20)
InChIKeyPFJITWUDJCMPGH-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.24
Rot. Bonds6

About 4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide

4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide (PubChem CID 115521654) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide.

Molecular Properties

Compound Name4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide
PubChem CID115521654
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide
SMILESN/C(=N/O)c1ccc(C(=O)NCCCCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)7-1-2-8-18-12(20)10-5-3-9(4-6-10)11(17)19-21/h3-6,21H,1-2,7-8H2,(H2,17,19)(H,18,20)
InChIKeyPFJITWUDJCMPGH-UHFFFAOYSA-N
XLogP2.24
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

N-(5-amino-5-oxopentyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106240158
4-hydrazinyl-N-(4,4,4-trifluorobutyl)benzamide
CID 115522193
4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide
CID 76930247
N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43553032
4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 79039211
4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride
CID 119322430
4-amino-3-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115519387
3-amino-N-(5,5,5-trifluoropentyl)benzamide
CID 113326624
3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839347
N-(2-cyclohexylethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 60916634
N'-hydroxy-4-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 113326452
4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
CID 115519611

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide?
The IUPAC name of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide (CID 115521654) is 4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide.
What is the SMILES notation for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide?
The canonical SMILES for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide is N/C(=N/O)c1ccc(C(=O)NCCCCC(F)(F)F)cc1.
What is the InChIKey of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide?
The InChIKey is PFJITWUDJCMPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)7-1-2-8-18-12(20)10-5-3-9(4-6-10)11(17)19-21/h3-6,21H,1-2,7-8H2,(H2,17,19)(H,18,20).
What are the key properties of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide?
4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide has a molecular weight of 303.28 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide is sourced from PubChem (CID 115521654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).