1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one

C12H14ClFO2 — CID 107996724

IUPAC1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO2/c1-8(5-6-16-2)12(15)9-3-4-10(13)11(14)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeySEYULVPKWHDCQX-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.33
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one

1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one (PubChem CID 107996724) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
PubChem CID107996724
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO2/c1-8(5-6-16-2)12(15)9-3-4-10(13)11(14)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeySEYULVPKWHDCQX-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 116581862
1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 115807317
1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one
CID 107996822
4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one
CID 116594998
1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107944782
sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate
CID 175440197
4-chloro-N-(2-chloroethyl)-3-fluoro-N-(2-methoxyethyl)benzamide
CID 107994173
4-chloro-3-fluoro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 103876642
4-chloro-3-fluoro-N-[2-(2-methoxyethylamino)ethyl]benzamide
CID 107990784
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490
1-(4-chloro-3-fluorophenyl)-2-phenylbutan-1-one
CID 146005749

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one (CID 107996724) is 1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one is COCCC(C)C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one?
The InChIKey is SEYULVPKWHDCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-8(5-6-16-2)12(15)9-3-4-10(13)11(14)7-9/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one?
1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one has a molecular weight of 244.69 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 107996724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).