1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one

C12H14ClFO — CID 107996960

IUPAC1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO/c1-3-4-8(2)12(15)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3
InChIKeyFCZDSVWZWNCIKL-UHFFFAOYSA-N
MW228.69 g/mol
LogP4.10
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one

1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one (PubChem CID 107996960) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
PubChem CID107996960
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO/c1-3-4-8(2)12(15)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3
InChIKeyFCZDSVWZWNCIKL-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107996724
1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one
CID 107891422
1-(4-chloro-3-fluorophenyl)-2-phenylbutan-1-one
CID 146005749
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
1-(4-chloro-3-fluorophenyl)butan-1-one
CID 70297429
3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
CID 106703685
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one
CID 166714506
1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
CID 107996603
4-chloro-N-[2-(2-chloroethyl)pentyl]-3-fluorobenzamide
CID 106117571
4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one
CID 116594998

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one (CID 107996960) is 1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one is CCCC(C)C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one?
The InChIKey is FCZDSVWZWNCIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-3-4-8(2)12(15)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one?
1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one has a molecular weight of 228.69 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one is sourced from PubChem (CID 107996960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).