1-(3,4-dichloroanilino)butan-2-one

C10H11Cl2NO — CID 175330645

IUPAC1-(3,4-dichloroanilino)butan-2-one
SMILESCCC(=O)CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2NO/c1-2-8(14)6-13-7-3-4-9(11)10(12)5-7/h3-5,13H,2,6H2,1H3
InChIKeyVPQBBOXFEAEQGT-UHFFFAOYSA-N
MW232.11 g/mol
LogP3.38
Rot. Bonds4

About 1-(3,4-dichloroanilino)butan-2-one

1-(3,4-dichloroanilino)butan-2-one (PubChem CID 175330645) has the molecular formula C10H11Cl2NO and a molecular weight of 232.11 g/mol. Its IUPAC name is 1-(3,4-dichloroanilino)butan-2-one.

Molecular Properties

Compound Name1-(3,4-dichloroanilino)butan-2-one
PubChem CID175330645
Molecular FormulaC10H11Cl2NO
Molecular Weight232.11 g/mol
Exact Mass231.02
IUPAC Name1-(3,4-dichloroanilino)butan-2-one
SMILESCCC(=O)CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2NO/c1-2-8(14)6-13-7-3-4-9(11)10(12)5-7/h3-5,13H,2,6H2,1H3
InChIKeyVPQBBOXFEAEQGT-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichloroanilino)-N-pentan-3-ylacetamide
CID 60671364
(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid
CID 103233560
N-(4-chlorophenyl)-2-(3,4-dichloroanilino)acetamide
CID 29294726
2-(3,4-dichloroanilino)-N-(3-methylbutyl)acetamide
CID 60671349
2-(3,4-dichloroanilino)-N-(3,5-dimethoxyphenyl)acetamide
CID 4796501
2-(3,4-dichloroanilino)-N-(2,5-dimethylphenyl)acetamide
CID 26416900
3-(3,4-dichloroanilino)-N-propylpropanamide
CID 109011460
2-(4-chloroanilino)-N-(3,4-dichlorophenyl)acetamide
CID 54810250
N-[4-(3,4-dichloroanilino)phenyl]propanamide
CID 112989591
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 54832742
2-(3,4-dichloroanilino)-N-(2,3-dimethylphenyl)acetamide
CID 26416873
2-(3,4-dichloroanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9098792

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichloroanilino)butan-2-one?
The IUPAC name of 1-(3,4-dichloroanilino)butan-2-one (CID 175330645) is 1-(3,4-dichloroanilino)butan-2-one.
What is the SMILES notation for 1-(3,4-dichloroanilino)butan-2-one?
The canonical SMILES for 1-(3,4-dichloroanilino)butan-2-one is CCC(=O)CNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichloroanilino)butan-2-one?
The InChIKey is VPQBBOXFEAEQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO/c1-2-8(14)6-13-7-3-4-9(11)10(12)5-7/h3-5,13H,2,6H2,1H3.
What are the key properties of 1-(3,4-dichloroanilino)butan-2-one?
1-(3,4-dichloroanilino)butan-2-one has a molecular weight of 232.11 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichloroanilino)butan-2-one is sourced from PubChem (CID 175330645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).