3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one

C14H14F2O — CID 107382899

IUPAC3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2ccc(F)cc2F)CCCC1
InChIInChI=1S/C14H14F2O/c15-12-6-5-11(14(16)9-12)7-10-3-1-2-4-13(17)8-10/h5-6,8-9H,1-4,7H2
InChIKeyQIMPHPXURLYFBM-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.58
Rot. Bonds2

About 3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one

3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one (PubChem CID 107382899) has the molecular formula C14H14F2O and a molecular weight of 236.26 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one
PubChem CID107382899
Molecular FormulaC14H14F2O
Molecular Weight236.26 g/mol
Exact Mass236.10
IUPAC Name3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2ccc(F)cc2F)CCCC1
InChIInChI=1S/C14H14F2O/c15-12-6-5-11(14(16)9-12)7-10-3-1-2-4-13(17)8-10/h5-6,8-9H,1-4,7H2
InChIKeyQIMPHPXURLYFBM-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107382924
3-[(2,4-difluorophenyl)methyl]cyclopent-2-en-1-amine
CID 65174290
3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one
CID 65174218
5-[(2,4-difluorophenyl)methyl]pyrrolidin-2-one
CID 104687134
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
1-(cyclohexen-1-yl)-3-(2,4-difluorophenyl)-N-ethylpropan-2-amine
CID 116661880
methyl 1-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116929823
3-(2-chloro-5-fluorophenyl)cyclohept-2-en-1-one
CID 107382870
1-(2,4-difluorophenyl)-N-fluoromethanamine
CID 142839769
3-[(2,5-difluorophenyl)methyl]cyclohept-2-en-1-ol
CID 107383366
3-(2,4-difluorophenyl)-N'-methylpropanehydrazide
CID 116846361

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one (CID 107382899) is 3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one is O=C1C=C(Cc2ccc(F)cc2F)CCCC1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one?
The InChIKey is QIMPHPXURLYFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O/c15-12-6-5-11(14(16)9-12)7-10-3-1-2-4-13(17)8-10/h5-6,8-9H,1-4,7H2.
What are the key properties of 3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one?
3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one has a molecular weight of 236.26 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one is sourced from PubChem (CID 107382899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).