3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

C13H15ClF3NO2 — CID 63679600

IUPAC3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)CCl)c(C(F)(F)F)c1
InChIInChI=1S/C13H15ClF3NO2/c1-12(2,7-14)11(19)18-10-5-4-8(20-3)6-9(10)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyUFOCZSHLBLVAGF-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.92
Rot. Bonds4

About 3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 63679600) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.72 g/mol. Its IUPAC name is 3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
PubChem CID63679600
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.72 g/mol
Exact Mass309.07
IUPAC Name3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)CCl)c(C(F)(F)F)c1
InChIInChI=1S/C13H15ClF3NO2/c1-12(2,7-14)11(19)18-10-5-4-8(20-3)6-9(10)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyUFOCZSHLBLVAGF-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]acetamide
CID 43697093
4-hydroxy-N-[4-methoxy-2-(trifluoromethyl)phenyl]butanamide
CID 79200697
1-(2-methoxyethyl)-3-[4-methoxy-2-(trifluoromethyl)phenyl]urea
CID 47223994
(E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 60940535
ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate
CID 122211733
5-amino-N-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82013444
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate
CID 66173707
3-chloro-N-(3,5-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 2764507
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2,4-dimethoxyphenyl)urea
CID 108992212
1-(furan-2-ylmethyl)-3-[4-methoxy-2-(trifluoromethyl)phenyl]urea
CID 51082774
N-[4-methoxy-2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide
CID 51082771

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (CID 63679600) is 3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is COc1ccc(NC(=O)C(C)(C)CCl)c(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is UFOCZSHLBLVAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2/c1-12(2,7-14)11(19)18-10-5-4-8(20-3)6-9(10)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of 3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 309.72 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 63679600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).