4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one

C14H14F4O2 — CID 70965494

IUPAC4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one
SMILESCc1c(F)cc(OC(F)(F)C2CCC(=O)CC2)cc1F
InChIInChI=1S/C14H14F4O2/c1-8-12(15)6-11(7-13(8)16)20-14(17,18)9-2-4-10(19)5-3-9/h6-7,9H,2-5H2,1H3
InChIKeyWHMRQAZPTQMSSC-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.00
Rot. Bonds3

About 4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one

4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one (PubChem CID 70965494) has the molecular formula C14H14F4O2 and a molecular weight of 290.26 g/mol. Its IUPAC name is 4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one
PubChem CID70965494
Molecular FormulaC14H14F4O2
Molecular Weight290.26 g/mol
Exact Mass290.09
IUPAC Name4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one
SMILESCc1c(F)cc(OC(F)(F)C2CCC(=O)CC2)cc1F
InChIInChI=1S/C14H14F4O2/c1-8-12(15)6-11(7-13(8)16)20-14(17,18)9-2-4-10(19)5-3-9/h6-7,9H,2-5H2,1H3
InChIKeyWHMRQAZPTQMSSC-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one?
The IUPAC name of 4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one (CID 70965494) is 4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one?
The canonical SMILES for 4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one is Cc1c(F)cc(OC(F)(F)C2CCC(=O)CC2)cc1F.
What is the InChIKey of 4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one?
The InChIKey is WHMRQAZPTQMSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O2/c1-8-12(15)6-11(7-13(8)16)20-14(17,18)9-2-4-10(19)5-3-9/h6-7,9H,2-5H2,1H3.
What are the key properties of 4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one?
4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one has a molecular weight of 290.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]cyclohexan-1-one is sourced from PubChem (CID 70965494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).