3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide

C13H16ClF2NO — CID 63680759

IUPAC3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide
SMILESCC(NC(=O)C(C)(C)CCl)c1c(F)cccc1F
InChIInChI=1S/C13H16ClF2NO/c1-8(17-12(18)13(2,3)7-14)11-9(15)5-4-6-10(11)16/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyXOFUAENJJKJUOJ-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.41
Rot. Bonds4

About 3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide

3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide (PubChem CID 63680759) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide
PubChem CID63680759
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide
SMILESCC(NC(=O)C(C)(C)CCl)c1c(F)cccc1F
InChIInChI=1S/C13H16ClF2NO/c1-8(17-12(18)13(2,3)7-14)11-9(15)5-4-6-10(11)16/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyXOFUAENJJKJUOJ-UHFFFAOYSA-N
XLogP3.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.41
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-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide
CID 81348452
3-chloro-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 63681272
3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 81400085
2-amino-N-[1-(2-chloro-6-fluorophenyl)ethyl]-2-methylpentanamide
CID 119818781
(2S)-2-amino-N-[1-(2,6-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119716488
3-[1-(2,6-difluorophenyl)ethylamino]-2,2-dimethylpropanamide
CID 113383872
(2R)-2-amino-N-[1-(2,6-difluorophenyl)ethyl]propanamide;hydrochloride
CID 119285523
4-amino-N-[1-(2,6-difluorophenyl)ethyl]-2-methylbutanamide
CID 80542883
N-[1-(2,6-difluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 54861876
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 63664640
(E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 54867088
N-[1-(2,6-difluorophenyl)ethyl]hydroxylamine
CID 82684718

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide (CID 63680759) is 3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide is CC(NC(=O)C(C)(C)CCl)c1c(F)cccc1F.
What is the InChIKey of 3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is XOFUAENJJKJUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-8(17-12(18)13(2,3)7-14)11-9(15)5-4-6-10(11)16/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide?
3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 275.73 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 63680759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).