4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one

C14H19FO — CID 165032071

IUPAC4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one
SMILESCC(=O)CC(Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C14H19FO/c1-10(2)13(8-11(3)16)9-12-4-6-14(15)7-5-12/h4-7,10,13H,8-9H2,1-3H3
InChIKeyHKPCQTNJZBJIKN-UHFFFAOYSA-N
MW222.30 g/mol
LogP3.62
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one

4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one (PubChem CID 165032071) has the molecular formula C14H19FO and a molecular weight of 222.30 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one
PubChem CID165032071
Molecular FormulaC14H19FO
Molecular Weight222.30 g/mol
Exact Mass222.14
IUPAC Name4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one
SMILESCC(=O)CC(Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C14H19FO/c1-10(2)13(8-11(3)16)9-12-4-6-14(15)7-5-12/h4-7,10,13H,8-9H2,1-3H3
InChIKeyHKPCQTNJZBJIKN-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene
CID 66041241
3-bromo-4-(4-fluorophenyl)butan-2-one
CID 62395510
(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
CID 69228127
1-(4-fluorophenyl)-2-methylpentane-1,4-dione
CID 64720461
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
(3S)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]-3,4-dimethylpentanamide
CID 95213981
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid
CID 91127793
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
(2R)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoic acid
CID 142046226

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one (CID 165032071) is 4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one is CC(=O)CC(Cc1ccc(F)cc1)C(C)C.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one?
The InChIKey is HKPCQTNJZBJIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO/c1-10(2)13(8-11(3)16)9-12-4-6-14(15)7-5-12/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one?
4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one has a molecular weight of 222.30 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one is sourced from PubChem (CID 165032071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).