1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one

C13H16ClFO — CID 107996603

IUPAC1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFO/c1-9(2)4-3-5-13(16)10-6-7-11(14)12(15)8-10/h6-9H,3-5H2,1-2H3
InChIKeyHWESPHLRPSPJLF-UHFFFAOYSA-N
MW242.72 g/mol
LogP4.49
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one

1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one (PubChem CID 107996603) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
PubChem CID107996603
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFO/c1-9(2)4-3-5-13(16)10-6-7-11(14)12(15)8-10/h6-9H,3-5H2,1-2H3
InChIKeyHWESPHLRPSPJLF-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 83158869
1-(4-chloro-3-fluorophenyl)butan-1-one
CID 70297429
1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one
CID 107996822
1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
CID 83161748
1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490
tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate
CID 68756949
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
4-chloro-3-fluoro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 103876616
1-(3-iodophenyl)-5-methylhexan-1-one
CID 115795463
1-(3-bromo-5-fluorophenyl)-5-methylhexan-1-one
CID 83161742
1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107996724

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one (CID 107996603) is 1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one is CC(C)CCCC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one?
The InChIKey is HWESPHLRPSPJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-9(2)4-3-5-13(16)10-6-7-11(14)12(15)8-10/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one?
1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one has a molecular weight of 242.72 g/mol, XLogP of 4.49, 5 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)-5-methylhexan-1-one is sourced from PubChem (CID 107996603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).