3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide

C11H12ClF2NO — CID 62726867

IUPAC3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
SMILESCC(CCl)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C11H12ClF2NO/c1-7(5-12)11(16)15-6-8-2-3-9(13)4-10(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyNISBPTVNGUHUPA-UHFFFAOYSA-N
MW247.67 g/mol
LogP2.46
Rot. Bonds4

About 3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide

3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide (PubChem CID 62726867) has the molecular formula C11H12ClF2NO and a molecular weight of 247.67 g/mol. Its IUPAC name is 3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
PubChem CID62726867
Molecular FormulaC11H12ClF2NO
Molecular Weight247.67 g/mol
Exact Mass247.06
IUPAC Name3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
SMILESCC(CCl)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C11H12ClF2NO/c1-7(5-12)11(16)15-6-8-2-3-9(13)4-10(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyNISBPTVNGUHUPA-UHFFFAOYSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.67
LogP ≤ 52.46
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

3-amino-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62229790
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
2-amino-N-[(2,4-difluorophenyl)methyl]-3-methylpentanamide
CID 55053137
2-chloro-N-[(2,4-difluorophenyl)methylcarbamoyl]propanamide
CID 62228150
4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide
CID 80545149
2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65222000
N-(1-chloropropan-2-yl)-2-(2,4-difluorophenyl)acetamide
CID 114299394
(2S)-2-amino-N-[(2,4-difluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708034
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
2-chloro-N-[(2,4-difluorophenyl)methyl]undecanamide
CID 91233832
3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
CID 81066849
2-chloro-N-[(2,4-difluorophenyl)methyl]decanamide
CID 91576928

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide?
The IUPAC name of 3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide (CID 62726867) is 3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide is CC(CCl)C(=O)NCc1ccc(F)cc1F.
What is the InChIKey of 3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide?
The InChIKey is NISBPTVNGUHUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO/c1-7(5-12)11(16)15-6-8-2-3-9(13)4-10(8)14/h2-4,7H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide?
3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide has a molecular weight of 247.67 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 62726867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).