3-ethyl-1-(3-fluorophenyl)heptan-2-one

C15H21FO — CID 61079356

IUPAC3-ethyl-1-(3-fluorophenyl)heptan-2-one
SMILESCCCCC(CC)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H21FO/c1-3-5-8-13(4-2)15(17)11-12-7-6-9-14(16)10-12/h6-7,9-10,13H,3-5,8,11H2,1-2H3
InChIKeyHYNPQPDUJABDEO-UHFFFAOYSA-N
MW236.33 g/mol
LogP4.15
Rot. Bonds7

About 3-ethyl-1-(3-fluorophenyl)heptan-2-one

3-ethyl-1-(3-fluorophenyl)heptan-2-one (PubChem CID 61079356) has the molecular formula C15H21FO and a molecular weight of 236.33 g/mol. Its IUPAC name is 3-ethyl-1-(3-fluorophenyl)heptan-2-one.

Molecular Properties

Compound Name3-ethyl-1-(3-fluorophenyl)heptan-2-one
PubChem CID61079356
Molecular FormulaC15H21FO
Molecular Weight236.33 g/mol
Exact Mass236.16
IUPAC Name3-ethyl-1-(3-fluorophenyl)heptan-2-one
SMILESCCCCC(CC)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H21FO/c1-3-5-8-13(4-2)15(17)11-12-7-6-9-14(16)10-12/h6-7,9-10,13H,3-5,8,11H2,1-2H3
InChIKeyHYNPQPDUJABDEO-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one
CID 105376810
1-(5-chloro-2-fluorophenyl)-3-ethylheptan-2-one
CID 103052605
2-[(3-fluorophenyl)methyl-methylamino]hexanoic acid
CID 113373573
1-(3-fluorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455309
2-(3-fluorophenyl)-N-[(2S)-pentan-2-yl]acetamide
CID 92647594
1-(3-fluorophenyl)-4-methylhexan-2-one
CID 62622297
3-ethyl-1-(3-fluorophenyl)heptan-2-ol
CID 63017524
N-[4-(butylamino)phenyl]-2-(3-fluorophenyl)acetamide
CID 112980257
methyl 2-[1-(3-fluorophenyl)-2-hydroxypropan-2-yl]hexanoate
CID 114834469
1-(2-chlorohexyl)-3-fluorobenzene
CID 63542141
(2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-methylhexanamide
CID 103830963
1-(3-fluorophenyl)nonan-2-amine
CID 63417129

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-fluorophenyl)heptan-2-one?
The IUPAC name of 3-ethyl-1-(3-fluorophenyl)heptan-2-one (CID 61079356) is 3-ethyl-1-(3-fluorophenyl)heptan-2-one.
What is the SMILES notation for 3-ethyl-1-(3-fluorophenyl)heptan-2-one?
The canonical SMILES for 3-ethyl-1-(3-fluorophenyl)heptan-2-one is CCCCC(CC)C(=O)Cc1cccc(F)c1.
What is the InChIKey of 3-ethyl-1-(3-fluorophenyl)heptan-2-one?
The InChIKey is HYNPQPDUJABDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO/c1-3-5-8-13(4-2)15(17)11-12-7-6-9-14(16)10-12/h6-7,9-10,13H,3-5,8,11H2,1-2H3.
What are the key properties of 3-ethyl-1-(3-fluorophenyl)heptan-2-one?
3-ethyl-1-(3-fluorophenyl)heptan-2-one has a molecular weight of 236.33 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-fluorophenyl)heptan-2-one is sourced from PubChem (CID 61079356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).