3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one

C16H23FO — CID 114963769

IUPAC3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
SMILESCCCCC(CC)CC(=O)c1cccc(C)c1F
InChIInChI=1S/C16H23FO/c1-4-6-9-13(5-2)11-15(18)14-10-7-8-12(3)16(14)17/h7-8,10,13H,4-6,9,11H2,1-3H3
InChIKeyDPEYLMHDTNPWKL-UHFFFAOYSA-N
MW250.36 g/mol
LogP4.92
Rot. Bonds7

About 3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one

3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one (PubChem CID 114963769) has the molecular formula C16H23FO and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
PubChem CID114963769
Molecular FormulaC16H23FO
Molecular Weight250.36 g/mol
Exact Mass250.17
IUPAC Name3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
SMILESCCCCC(CC)CC(=O)c1cccc(C)c1F
InChIInChI=1S/C16H23FO/c1-4-6-9-13(5-2)11-15(18)14-10-7-8-12(3)16(14)17/h7-8,10,13H,4-6,9,11H2,1-3H3
InChIKeyDPEYLMHDTNPWKL-UHFFFAOYSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
CID 107101520
1-(2,3-difluorophenyl)-3-ethylpentan-1-one
CID 115795198
3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one
CID 114963755
3-ethyl-1-quinolin-5-ylheptan-1-one
CID 105082043
3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one
CID 116596230
2-fluoro-3-methyl-N-octan-2-ylbenzamide
CID 81480572
1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
CID 116553874
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
2-amino-N-(2-ethylhexyl)-3-methylbenzamide
CID 103604526
4-ethyl-6-[(2-fluoro-3-methylbenzoyl)amino]hexanoic acid
CID 81479895
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one
CID 63409821
2,3-difluoro-N-hexan-2-ylbenzamide
CID 55099872

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one?
The IUPAC name of 3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one (CID 114963769) is 3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one.
What is the SMILES notation for 3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one?
The canonical SMILES for 3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one is CCCCC(CC)CC(=O)c1cccc(C)c1F.
What is the InChIKey of 3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one?
The InChIKey is DPEYLMHDTNPWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO/c1-4-6-9-13(5-2)11-15(18)14-10-7-8-12(3)16(14)17/h7-8,10,13H,4-6,9,11H2,1-3H3.
What are the key properties of 3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one?
3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one has a molecular weight of 250.36 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one is sourced from PubChem (CID 114963769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).