1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one

C15H21FO — CID 83925746

IUPAC1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1ccc(C)cc1F
InChIInChI=1S/C15H21FO/c1-4-5-14(17)9-12(3)8-13-7-6-11(2)10-15(13)16/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyQZUSBBKIOBJSOQ-UHFFFAOYSA-N
MW236.33 g/mol
LogP4.07
Rot. Bonds6

About 1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one

1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one (PubChem CID 83925746) has the molecular formula C15H21FO and a molecular weight of 236.33 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one
PubChem CID83925746
Molecular FormulaC15H21FO
Molecular Weight236.33 g/mol
Exact Mass236.16
IUPAC Name1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1ccc(C)cc1F
InChIInChI=1S/C15H21FO/c1-4-5-14(17)9-12(3)8-13-7-6-11(2)10-15(13)16/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyQZUSBBKIOBJSOQ-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one
CID 83933876
2-fluoro-4-methyl-1-(2-methylpropyl)benzene
CID 59283432
1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one
CID 83933394
2-bromo-1-(2-fluoro-4-methylphenyl)-4,4-dimethylpentan-3-one
CID 55071639
1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one
CID 83940970
4-(2-fluoro-4-methylphenyl)butan-2-one
CID 83696261
1-(2-fluoro-4-methylphenyl)butan-1-one
CID 83957348
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one
CID 83921192
2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one
CID 83929151
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate
CID 145114371
1-(2-methoxy-6-methylphenyl)-2-methylheptan-4-one
CID 83923895

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one (CID 83925746) is 1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one is CCCC(=O)CC(C)Cc1ccc(C)cc1F.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one?
The InChIKey is QZUSBBKIOBJSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO/c1-4-5-14(17)9-12(3)8-13-7-6-11(2)10-15(13)16/h6-7,10,12H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one?
1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one has a molecular weight of 236.33 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one is sourced from PubChem (CID 83925746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).