1-chloro-3-(3,4-difluoroanilino)propan-2-one

C9H8ClF2NO — CID 102052828

IUPAC1-chloro-3-(3,4-difluoroanilino)propan-2-one
SMILESO=C(CCl)CNc1ccc(F)c(F)c1
InChIInChI=1S/C9H8ClF2NO/c10-4-7(14)5-13-6-1-2-8(11)9(12)3-6/h1-3,13H,4-5H2
InChIKeyOOOJJKHUYHGVAV-UHFFFAOYSA-N
MW219.62 g/mol
LogP2.18
Rot. Bonds4

About 1-chloro-3-(3,4-difluoroanilino)propan-2-one

1-chloro-3-(3,4-difluoroanilino)propan-2-one (PubChem CID 102052828) has the molecular formula C9H8ClF2NO and a molecular weight of 219.62 g/mol. Its IUPAC name is 1-chloro-3-(3,4-difluoroanilino)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(3,4-difluoroanilino)propan-2-one
PubChem CID102052828
Molecular FormulaC9H8ClF2NO
Molecular Weight219.62 g/mol
Exact Mass219.03
IUPAC Name1-chloro-3-(3,4-difluoroanilino)propan-2-one
SMILESO=C(CCl)CNc1ccc(F)c(F)c1
InChIInChI=1S/C9H8ClF2NO/c10-4-7(14)5-13-6-1-2-8(11)9(12)3-6/h1-3,13H,4-5H2
InChIKeyOOOJJKHUYHGVAV-UHFFFAOYSA-N
XLogP2.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.62
LogP ≤ 52.18
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-(4-chloroanilino)-N-(3,4-difluorophenyl)acetamide
CID 9098972
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403
5-(3,4-difluoroanilino)pentanoic acid
CID 28972140
N-cyclopropyl-2-(3,4-difluoroanilino)acetamide
CID 28579858
N-(4-chloro-2-methylphenyl)-2-(3,4-difluoroanilino)acetamide
CID 109008626
2-(3,4-difluoroanilino)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 109000392
1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone
CID 108996222
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
N-(3,4-dichlorophenyl)-3-(3,4-difluoroanilino)propanamide
CID 109042632
butyl 2-(3,4-difluoroanilino)acetate
CID 54917881
2-amino-N-(3,4-difluorophenyl)acetamide
CID 2410802

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3,4-difluoroanilino)propan-2-one?
The IUPAC name of 1-chloro-3-(3,4-difluoroanilino)propan-2-one (CID 102052828) is 1-chloro-3-(3,4-difluoroanilino)propan-2-one.
What is the SMILES notation for 1-chloro-3-(3,4-difluoroanilino)propan-2-one?
The canonical SMILES for 1-chloro-3-(3,4-difluoroanilino)propan-2-one is O=C(CCl)CNc1ccc(F)c(F)c1.
What is the InChIKey of 1-chloro-3-(3,4-difluoroanilino)propan-2-one?
The InChIKey is OOOJJKHUYHGVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO/c10-4-7(14)5-13-6-1-2-8(11)9(12)3-6/h1-3,13H,4-5H2.
What are the key properties of 1-chloro-3-(3,4-difluoroanilino)propan-2-one?
1-chloro-3-(3,4-difluoroanilino)propan-2-one has a molecular weight of 219.62 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3,4-difluoroanilino)propan-2-one is sourced from PubChem (CID 102052828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).