3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one

C16H23FO — CID 105376810

IUPAC3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one
SMILESCCCCC(CC)C(=O)Cc1cc(F)ccc1C
InChIInChI=1S/C16H23FO/c1-4-6-7-13(5-2)16(18)11-14-10-15(17)9-8-12(14)3/h8-10,13H,4-7,11H2,1-3H3
InChIKeyBYLVGBVXESRTDA-UHFFFAOYSA-N
MW250.36 g/mol
LogP4.46
Rot. Bonds7

About 3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one

3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one (PubChem CID 105376810) has the molecular formula C16H23FO and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one.

Molecular Properties

Compound Name3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one
PubChem CID105376810
Molecular FormulaC16H23FO
Molecular Weight250.36 g/mol
Exact Mass250.17
IUPAC Name3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one
SMILESCCCCC(CC)C(=O)Cc1cc(F)ccc1C
InChIInChI=1S/C16H23FO/c1-4-6-7-13(5-2)16(18)11-14-10-15(17)9-8-12(14)3/h8-10,13H,4-7,11H2,1-3H3
InChIKeyBYLVGBVXESRTDA-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(aminomethyl)-1-(5-fluoro-2-methylphenyl)hexan-2-one
CID 105376591
1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one
CID 103453932
3-ethyl-1-(3-fluorophenyl)heptan-2-one
CID 61079356
1-(5-chloro-2-fluorophenyl)-3-ethylheptan-2-one
CID 103052605
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500
1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one
CID 105376561
1-(5-fluoro-2-methylphenyl)nonan-2-amine
CID 105377125
1-(5-fluoro-2-methylphenyl)undecan-2-amine
CID 105377088
N-[(5-fluoro-2-methylphenyl)methyl]octan-2-amine
CID 105370909
4-(ethylamino)-1-(5-fluoro-2-methylphenyl)pentan-2-one
CID 105376567
N-ethyl-1-(5-fluoro-2-methylphenyl)hexan-2-amine
CID 105374122
(3S)-1-chloro-3-ethylheptan-2-one
CID 163500403

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one?
The IUPAC name of 3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one (CID 105376810) is 3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one.
What is the SMILES notation for 3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one?
The canonical SMILES for 3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one is CCCCC(CC)C(=O)Cc1cc(F)ccc1C.
What is the InChIKey of 3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one?
The InChIKey is BYLVGBVXESRTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO/c1-4-6-7-13(5-2)16(18)11-14-10-15(17)9-8-12(14)3/h8-10,13H,4-7,11H2,1-3H3.
What are the key properties of 3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one?
3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one has a molecular weight of 250.36 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one is sourced from PubChem (CID 105376810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).