4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide

C12H13F3N2O2 — CID 77099417

IUPAC4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide
SMILESCC(=NO)c1ccc(NC(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-8(17-19)9-2-4-10(5-3-9)16-11(18)6-7-12(13,14)15/h2-5,19H,6-7H2,1H3,(H,16,18)
InChIKeyFLPCATPTGRXZSI-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.17
Rot. Bonds4

About 4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide

4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide (PubChem CID 77099417) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide
PubChem CID77099417
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide
SMILESCC(=NO)c1ccc(NC(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-8(17-19)9-2-4-10(5-3-9)16-11(18)6-7-12(13,14)15/h2-5,19H,6-7H2,1H3,(H,16,18)
InChIKeyFLPCATPTGRXZSI-UHFFFAOYSA-N
XLogP3.17
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-methylsulfonylacetamide
CID 77015312
N-(4-chlorophenyl)-4,4,4-trifluorobutanamide
CID 155941225
2-cyclobutyl-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
CID 103163862
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-3-(oxolan-2-yl)propanamide
CID 77057653
4,4,4-trifluoro-N-pyridin-4-ylbutanamide
CID 155981646
N-(4-acetylphenyl)-3,3,3-trifluoropropanamide
CID 24695395
1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3-phenylurea
CID 24707277
4-hydroxy-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24707724
4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide
CID 77099519
piperidin-4-yl 4-(4,4,4-trifluorobutanoylamino)benzoate
CID 86813781
4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid
CID 4195955
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylpentanamide
CID 43210178

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide (CID 77099417) is 4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide is CC(=NO)c1ccc(NC(=O)CCC(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide?
The InChIKey is FLPCATPTGRXZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-8(17-19)9-2-4-10(5-3-9)16-11(18)6-7-12(13,14)15/h2-5,19H,6-7H2,1H3,(H,16,18).
What are the key properties of 4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide?
4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide has a molecular weight of 274.24 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]butanamide is sourced from PubChem (CID 77099417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).