3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one

C14H15FO — CID 107382671

IUPAC3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2cccc(F)c2)CCCC1
InChIInChI=1S/C14H15FO/c15-13-6-3-5-11(9-13)8-12-4-1-2-7-14(16)10-12/h3,5-6,9-10H,1-2,4,7-8H2
InChIKeyHTXWGQAPIRPHQX-UHFFFAOYSA-N
MW218.27 g/mol
LogP3.44
Rot. Bonds2

About 3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one

3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one (PubChem CID 107382671) has the molecular formula C14H15FO and a molecular weight of 218.27 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one
PubChem CID107382671
Molecular FormulaC14H15FO
Molecular Weight218.27 g/mol
Exact Mass218.11
IUPAC Name3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2cccc(F)c2)CCCC1
InChIInChI=1S/C14H15FO/c15-13-6-3-5-11(9-13)8-12-4-1-2-7-14(16)10-12/h3,5-6,9-10H,1-2,4,7-8H2
InChIKeyHTXWGQAPIRPHQX-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one (CID 107382671) is 3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one is O=C1C=C(Cc2cccc(F)c2)CCCC1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one?
The InChIKey is HTXWGQAPIRPHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO/c15-13-6-3-5-11(9-13)8-12-4-1-2-7-14(16)10-12/h3,5-6,9-10H,1-2,4,7-8H2.
What are the key properties of 3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one?
3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one has a molecular weight of 218.27 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one is sourced from PubChem (CID 107382671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).