2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide

C13H16F3N3O2 — CID 76924719

IUPAC2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide
SMILESCCCC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(N)=NO
InChIInChI=1S/C13H16F3N3O2/c1-2-3-10(11(17)19-21)12(20)18-9-6-4-8(5-7-9)13(14,15)16/h4-7,10,21H,2-3H2,1H3,(H2,17,19)(H,18,20)
InChIKeyOGHXFFZVLJSCGK-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.81
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide

2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide (PubChem CID 76924719) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide
PubChem CID76924719
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide
SMILESCCCC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(N)=NO
InChIInChI=1S/C13H16F3N3O2/c1-2-3-10(11(17)19-21)12(20)18-9-6-4-8(5-7-9)13(14,15)16/h4-7,10,21H,2-3H2,1H3,(H2,17,19)(H,18,20)
InChIKeyOGHXFFZVLJSCGK-UHFFFAOYSA-N
XLogP2.81
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.81
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

N-(4-acetamidophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926369
N-(4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925907
N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926784
N-(2-ethylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76924737
N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926139
N-(2,6-dichloro-3-methylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76924711
4-amino-2-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 80542056
(2S,3S)-2-amino-3-methyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 42313687
N-[2-(dimethylamino)phenyl]-2-[(Z)-N'-hydroxycarbamimidoyl]pentanamide
CID 106760589
3-amino-N-(4-tert-butylphenyl)-3-hydroxyimino-2-methylpropanamide
CID 76926765
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide (CID 76924719) is 2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide is CCCC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is OGHXFFZVLJSCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-3-10(11(17)19-21)12(20)18-9-6-4-8(5-7-9)13(14,15)16/h4-7,10,21H,2-3H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide?
2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 303.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 76924719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).