3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one

C14H16F2O — CID 82924472

IUPAC3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one
SMILESO=C1CCCCC(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H16F2O/c15-13-6-5-11(9-14(13)16)7-10-3-1-2-4-12(17)8-10/h5-6,9-10H,1-4,7-8H2
InChIKeyLQMRALKIJJGMEI-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.66
Rot. Bonds2

About 3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one

3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one (PubChem CID 82924472) has the molecular formula C14H16F2O and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one
PubChem CID82924472
Molecular FormulaC14H16F2O
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one
SMILESO=C1CCCCC(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H16F2O/c15-13-6-5-11(9-14(13)16)7-10-3-1-2-4-12(17)8-10/h5-6,9-10H,1-4,7-8H2
InChIKeyLQMRALKIJJGMEI-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one (CID 82924472) is 3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one is O=C1CCCCC(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one?
The InChIKey is LQMRALKIJJGMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O/c15-13-6-5-11(9-14(13)16)7-10-3-1-2-4-12(17)8-10/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one?
3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one has a molecular weight of 238.28 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one is sourced from PubChem (CID 82924472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).