1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde

C13H14F2O — CID 86614756

IUPAC1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde
SMILESO=CC1(c2ccc(F)c(F)c2)CCCCC1
InChIInChI=1S/C13H14F2O/c14-11-5-4-10(8-12(11)15)13(9-16)6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2
InChIKeyVONOQKCIIJYEKW-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.37
Rot. Bonds2

About 1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde

1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde (PubChem CID 86614756) has the molecular formula C13H14F2O and a molecular weight of 224.25 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde
PubChem CID86614756
Molecular FormulaC13H14F2O
Molecular Weight224.25 g/mol
Exact Mass224.10
IUPAC Name1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde
SMILESO=CC1(c2ccc(F)c(F)c2)CCCCC1
InChIInChI=1S/C13H14F2O/c14-11-5-4-10(8-12(11)15)13(9-16)6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2
InChIKeyVONOQKCIIJYEKW-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde (CID 86614756) is 1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde is O=CC1(c2ccc(F)c(F)c2)CCCCC1.
What is the InChIKey of 1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde?
The InChIKey is VONOQKCIIJYEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O/c14-11-5-4-10(8-12(11)15)13(9-16)6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2.
What are the key properties of 1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde?
1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde has a molecular weight of 224.25 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 86614756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).