3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide

C12H13ClF3NO — CID 3783853

IUPAC3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyQCQZFHOGRCQNIH-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.91
Rot. Bonds3

About 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide

3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 3783853) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID3783853
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyQCQZFHOGRCQNIH-UHFFFAOYSA-N
XLogP3.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Methylphenyl)acetamide
CID 10843
4-Methylacetanilide
CID 7684
N-acetyl-o-toluidine
CID 8443
3-Chloro-4-acetotoluidide
CID 23537
2-Chloro-N-(2,4-dimethylphenyl)acetamide
CID 170158
N-[2-(trifluoromethyl)phenyl]acetamide
CID 67655
3-Trifluoromethylisobutyranilide
CID 137264
Acetamide, N-(3-(trifluoromethyl)phenyl)-
CID 9595
N-[4-(trifluoromethyl)phenyl]acetamide
CID 67685
Acetamide, N-(4-butylphenyl)-
CID 77227
Acetamide, 2-chloro-N-(2-methylphenyl)-
CID 101479
3-chloro-N-phenylpropanamide
CID 240404

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide (CID 3783853) is 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide is CC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is QCQZFHOGRCQNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 279.69 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 3783853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).