4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide

C12H16ClFN2O — CID 115156319

IUPAC4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide
SMILESCC(CN)CC(=O)N(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O/c1-8(7-15)5-12(17)16(2)9-3-4-11(14)10(13)6-9/h3-4,6,8H,5,7,15H2,1-2H3
InChIKeyWLKSOZAHNJZNHK-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.43
Rot. Bonds4

About 4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide

4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide (PubChem CID 115156319) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide
PubChem CID115156319
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide
SMILESCC(CN)CC(=O)N(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O/c1-8(7-15)5-12(17)16(2)9-3-4-11(14)10(13)6-9/h3-4,6,8H,5,7,15H2,1-2H3
InChIKeyWLKSOZAHNJZNHK-UHFFFAOYSA-N
XLogP2.43
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N,3-dimethyl-N-phenylbutanamide
CID 81071544
4-amino-N,3-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 115156272
4-amino-N-(4-ethoxy-3-methylphenyl)-N,3-dimethylbutanamide
CID 115156304
2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
CID 115179227
N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199
2-amino-N-(3-chloro-4-fluorophenyl)-N-ethylacetamide
CID 28794782
N-(4-aminophenyl)-2-(3-chloro-4-fluorophenoxy)-N-methylacetamide
CID 63880193
N-(3-chloro-4-fluorophenyl)-N-pentan-3-ylbutanamide
CID 71107591
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589
4-amino-N,3-dimethyl-N-(2,4,6-trimethylphenyl)butanamide
CID 115156292
5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62965611
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N,3-dimethylbutanamide
CID 81075390

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide?
The IUPAC name of 4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide (CID 115156319) is 4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide.
What is the SMILES notation for 4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide?
The canonical SMILES for 4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide is CC(CN)CC(=O)N(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide?
The InChIKey is WLKSOZAHNJZNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-8(7-15)5-12(17)16(2)9-3-4-11(14)10(13)6-9/h3-4,6,8H,5,7,15H2,1-2H3.
What are the key properties of 4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide?
4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide has a molecular weight of 258.72 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 115156319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).