N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide

C11H9ClF3NO2 — CID 879520

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)
InChIKeyGNYIJZMBLZXJEJ-UHFFFAOYSA-N
MW279.65 g/mol
LogP3.28
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide (PubChem CID 879520) has the molecular formula C11H9ClF3NO2 and a molecular weight of 279.65 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide
PubChem CID879520
Molecular FormulaC11H9ClF3NO2
Molecular Weight279.65 g/mol
Exact Mass279.03
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)
InChIKeyGNYIJZMBLZXJEJ-UHFFFAOYSA-N
XLogP3.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

p-Chloroacetoacetanilide
CID 7587
Butanamide, N-(4-chloro-2-methylphenyl)-3-oxo-
CID 258549
3'-Chloro-P-propionotoluidide
CID 234745
3-oxo-N-(2-(trifluoromethyl)phenyl)butyramide
CID 366757
N-(3-chloro-2-methylphenyl)-3-oxobutanamide
CID 296085
n-[4-Chloro-3-(trifluoromethyl)phenyl]formamide
CID 243580
3'-Chloro-O-propionotoluidide
CID 4249210
N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 243582
2,2-dichloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 19171319
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(diaminomethylidenehydrazinylidene)acetamide
CID 44531399
2-(2-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 72163308
N-(3-Chloro-p-tolyl)butyramide
CID 81488

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide (CID 879520) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide?
The InChIKey is GNYIJZMBLZXJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-3,5H,4H2,1H3,(H,16,18).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide has a molecular weight of 279.65 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide is sourced from PubChem (CID 879520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).