6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one

C13H16ClFO — CID 64504064

IUPAC6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCc1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFO/c1-9(2)13(16)8-3-5-10-11(14)6-4-7-12(10)15/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyNNBJEGJATOOBKB-UHFFFAOYSA-N
MW242.72 g/mol
LogP4.03
Rot. Bonds5

About 6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one

6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one (PubChem CID 64504064) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one
PubChem CID64504064
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCc1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFO/c1-9(2)13(16)8-3-5-10-11(14)6-4-7-12(10)15/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyNNBJEGJATOOBKB-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,6-dichlorophenyl)-4-methylpentan-3-one
CID 43175854
1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one
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1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 112652607
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
(Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid
CID 82089059
1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556368
2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]propanamide
CID 71981064
5-chloro-1-(2-chloro-6-fluorophenyl)pentan-2-one
CID 66044445
3-(2-chloro-6-fluorophenyl)-1-(5-chloro-1-propan-2-ylpyrrol-2-yl)propan-1-one
CID 146724838
5-(2-chloro-6-fluorophenyl)-N-ethylpentan-2-amine
CID 64504471
ethyl 4-(2-chloro-6-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63022493
1-(2-chlorophenyl)-4-methylpentan-3-one
CID 43370393

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one (CID 64504064) is 6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one is CC(C)C(=O)CCCc1c(F)cccc1Cl.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one?
The InChIKey is NNBJEGJATOOBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-9(2)13(16)8-3-5-10-11(14)6-4-7-12(10)15/h4,6-7,9H,3,5,8H2,1-2H3.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one?
6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one has a molecular weight of 242.72 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one is sourced from PubChem (CID 64504064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).