3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide

C12H16ClFN2O — CID 81489065

IUPAC3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(CN)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O/c1-12(2,7-15)11(17)16-6-8-3-4-10(14)9(13)5-8/h3-5H,6-7,15H2,1-2H3,(H,16,17)
InChIKeyKYWDHLJYLOIJBI-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.08
Rot. Bonds4

About 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide

3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide (PubChem CID 81489065) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
PubChem CID81489065
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(CN)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O/c1-12(2,7-15)11(17)16-6-8-3-4-10(14)9(13)5-8/h3-5H,6-7,15H2,1-2H3,(H,16,17)
InChIKeyKYWDHLJYLOIJBI-UHFFFAOYSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylpropanamide
CID 115154630
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266643
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 62539285
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-phenylpropanamide
CID 62538120
N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3,3-tetrafluoropropanamide
CID 103733439
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
2-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131945
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
CID 115166258
3-chloro-N-[(4-chlorophenyl)methyl]-2,2-dimethylpropanamide
CID 19429474
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]butanamide
CID 62538443

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide (CID 81489065) is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide is CC(C)(CN)C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide?
The InChIKey is KYWDHLJYLOIJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-12(2,7-15)11(17)16-6-8-3-4-10(14)9(13)5-8/h3-5H,6-7,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide?
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide has a molecular weight of 258.72 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 81489065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).