2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C12H12F3NO2 — CID 159159618

IUPAC2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCC(=O)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c1-2-10(17)11(18)16-7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,18)
InChIKeyKKIDVONRQFEOMR-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.30
Rot. Bonds4

About 2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 159159618) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID159159618
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCC(=O)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c1-2-10(17)11(18)16-7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,18)
InChIKeyKKIDVONRQFEOMR-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 35766929
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
2-(4-methylsulfonylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 5223974
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 159159618) is 2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is CCC(=O)C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is KKIDVONRQFEOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-2-10(17)11(18)16-7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,18).
What are the key properties of 2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 259.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 159159618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).