1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one

C11H12ClFO — CID 134085976

IUPAC1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one
SMILESCc1cc(CCC(=O)CCl)ccc1F
InChIInChI=1S/C11H12ClFO/c1-8-6-9(3-5-11(8)13)2-4-10(14)7-12/h3,5-6H,2,4,7H2,1H3
InChIKeySLUCLAHEXTVYRZ-UHFFFAOYSA-N
MW214.67 g/mol
LogP2.87
Rot. Bonds4

About 1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one

1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one (PubChem CID 134085976) has the molecular formula C11H12ClFO and a molecular weight of 214.67 g/mol. Its IUPAC name is 1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one.

Molecular Properties

Compound Name1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one
PubChem CID134085976
Molecular FormulaC11H12ClFO
Molecular Weight214.67 g/mol
Exact Mass214.06
IUPAC Name1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one
SMILESCc1cc(CCC(=O)CCl)ccc1F
InChIInChI=1S/C11H12ClFO/c1-8-6-9(3-5-11(8)13)2-4-10(14)7-12/h3,5-6H,2,4,7H2,1H3
InChIKeySLUCLAHEXTVYRZ-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-(3-fluoro-4-methylphenyl)butan-2-one
CID 134085975
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140036
1-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylurea
CID 115169314
4-amino-N-[2-(4-fluoro-3-methylphenyl)ethyl]-4-methylpentanamide
CID 115157607
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
4-(4-fluoro-3-methylphenyl)-N',N'-dimethylbutanehydrazide
CID 116847682
2-[2-(4-fluoro-3-methylphenyl)ethoxy]acetic acid
CID 79017010
4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218770
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
4-(4-fluoro-3-methylphenyl)butan-2-ol
CID 64516741
N-(3-amino-2-methylpropyl)-3-(4-fluoro-3-methylphenyl)-N-methylpropanamide
CID 115272485
1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181931

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one?
The IUPAC name of 1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one (CID 134085976) is 1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one.
What is the SMILES notation for 1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one?
The canonical SMILES for 1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one is Cc1cc(CCC(=O)CCl)ccc1F.
What is the InChIKey of 1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one?
The InChIKey is SLUCLAHEXTVYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO/c1-8-6-9(3-5-11(8)13)2-4-10(14)7-12/h3,5-6H,2,4,7H2,1H3.
What are the key properties of 1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one?
1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one has a molecular weight of 214.67 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one is sourced from PubChem (CID 134085976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).