1-(3-fluorophenyl)-4-methylhexan-2-one

C13H17FO — CID 62622297

IUPAC1-(3-fluorophenyl)-4-methylhexan-2-one
SMILESCCC(C)CC(=O)Cc1cccc(F)c1
InChIInChI=1S/C13H17FO/c1-3-10(2)7-13(15)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3
InChIKeyQVSPWWGDPRBUGB-UHFFFAOYSA-N
MW208.28 g/mol
LogP3.37
Rot. Bonds5

About 1-(3-fluorophenyl)-4-methylhexan-2-one

1-(3-fluorophenyl)-4-methylhexan-2-one (PubChem CID 62622297) has the molecular formula C13H17FO and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-methylhexan-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-methylhexan-2-one
PubChem CID62622297
Molecular FormulaC13H17FO
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name1-(3-fluorophenyl)-4-methylhexan-2-one
SMILESCCC(C)CC(=O)Cc1cccc(F)c1
InChIInChI=1S/C13H17FO/c1-3-10(2)7-13(15)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3
InChIKeyQVSPWWGDPRBUGB-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chlorophenyl)-4-methylhexan-2-one
CID 62621128
1-(3-fluorophenyl)-3-hydroxypropan-2-one
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1-fluoro-3-[(2S)-2-methylbutyl]benzene
CID 125477231
1-(2-bromo-4-fluorophenyl)-4-methylhexan-2-one
CID 114967996
1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069
1-(3-fluorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455309
1-(3-fluorophenyl)-3-methylsulfonylpropan-2-one
CID 62474533
2-(3-fluorophenyl)-N-[(2S)-pentan-2-yl]acetamide
CID 92647594
1-(4-tert-butylphenyl)-3-(3-fluorophenyl)propan-2-one
CID 63409516
3-[ethyl-[2-(3-fluorophenyl)acetyl]amino]butanoic acid
CID 62821222
1-(2-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 61219534
1-(4-chlorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 39362692

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-methylhexan-2-one?
The IUPAC name of 1-(3-fluorophenyl)-4-methylhexan-2-one (CID 62622297) is 1-(3-fluorophenyl)-4-methylhexan-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)-4-methylhexan-2-one?
The canonical SMILES for 1-(3-fluorophenyl)-4-methylhexan-2-one is CCC(C)CC(=O)Cc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-4-methylhexan-2-one?
The InChIKey is QVSPWWGDPRBUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO/c1-3-10(2)7-13(15)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-4-methylhexan-2-one?
1-(3-fluorophenyl)-4-methylhexan-2-one has a molecular weight of 208.28 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-methylhexan-2-one is sourced from PubChem (CID 62622297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).