1-(2-butyl-3,4-dichlorophenyl)ethanone

C12H14Cl2O — CID 67116165

IUPAC1-(2-butyl-3,4-dichlorophenyl)ethanone
SMILESCCCCc1c(C(C)=O)ccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2O/c1-3-4-5-10-9(8(2)15)6-7-11(13)12(10)14/h6-7H,3-5H2,1-2H3
InChIKeyMSJQMMMHFPVZDI-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.54
Rot. Bonds4

About 1-(2-butyl-3,4-dichlorophenyl)ethanone

1-(2-butyl-3,4-dichlorophenyl)ethanone (PubChem CID 67116165) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 1-(2-butyl-3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(2-butyl-3,4-dichlorophenyl)ethanone
PubChem CID67116165
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name1-(2-butyl-3,4-dichlorophenyl)ethanone
SMILESCCCCc1c(C(C)=O)ccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2O/c1-3-4-5-10-9(8(2)15)6-7-11(13)12(10)14/h6-7H,3-5H2,1-2H3
InChIKeyMSJQMMMHFPVZDI-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

iron;1-(2,3,4-tributylphenyl)ethanone
CID 70631281
1-(4-butyl-2-chlorophenyl)ethanone
CID 106659109
(2-butyl-3,4-dichlorophenyl)methanamine
CID 57351409
2,4-dichloro-3-propylbenzoic acid
CID 67726803
2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate
CID 71651091
3-chloro-4-methyl-2-propylbenzamide
CID 141280601
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422
1-(2,3,6-trichlorophenyl)pentan-1-one
CID 83950240
(3,4-dichloro-2-octylphenyl) dihydrogen phosphite
CID 172843838
ethyl 2-amino-3-(6-amino-2,3-dichlorophenyl)propanoate
CID 131698761
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238

Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-(2-butyl-3,4-dichlorophenyl)ethanone (CID 67116165) is 1-(2-butyl-3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(2-butyl-3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-(2-butyl-3,4-dichlorophenyl)ethanone is CCCCc1c(C(C)=O)ccc(Cl)c1Cl.
What is the InChIKey of 1-(2-butyl-3,4-dichlorophenyl)ethanone?
The InChIKey is MSJQMMMHFPVZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-3-4-5-10-9(8(2)15)6-7-11(13)12(10)14/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(2-butyl-3,4-dichlorophenyl)ethanone?
1-(2-butyl-3,4-dichlorophenyl)ethanone has a molecular weight of 245.15 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 67116165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).