4-(2,2-difluorocyclohexyl)benzaldehyde

C13H14F2O — CID 83856169

IUPAC4-(2,2-difluorocyclohexyl)benzaldehyde
SMILESO=Cc1ccc(C2CCCCC2(F)F)cc1
InChIInChI=1S/C13H14F2O/c14-13(15)8-2-1-3-12(13)11-6-4-10(9-16)5-7-11/h4-7,9,12H,1-3,8H2
InChIKeyHBMRSEQWPOFIOR-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.79
Rot. Bonds2

About 4-(2,2-difluorocyclohexyl)benzaldehyde

4-(2,2-difluorocyclohexyl)benzaldehyde (PubChem CID 83856169) has the molecular formula C13H14F2O and a molecular weight of 224.25 g/mol. Its IUPAC name is 4-(2,2-difluorocyclohexyl)benzaldehyde.

Molecular Properties

Compound Name4-(2,2-difluorocyclohexyl)benzaldehyde
PubChem CID83856169
Molecular FormulaC13H14F2O
Molecular Weight224.25 g/mol
Exact Mass224.10
IUPAC Name4-(2,2-difluorocyclohexyl)benzaldehyde
SMILESO=Cc1ccc(C2CCCCC2(F)F)cc1
InChIInChI=1S/C13H14F2O/c14-13(15)8-2-1-3-12(13)11-6-4-10(9-16)5-7-11/h4-7,9,12H,1-3,8H2
InChIKeyHBMRSEQWPOFIOR-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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 4-(2,2-difluorocyclohexyl)benzaldehyde?
The IUPAC name of 4-(2,2-difluorocyclohexyl)benzaldehyde (CID 83856169) is 4-(2,2-difluorocyclohexyl)benzaldehyde.
What is the SMILES notation for 4-(2,2-difluorocyclohexyl)benzaldehyde?
The canonical SMILES for 4-(2,2-difluorocyclohexyl)benzaldehyde is O=Cc1ccc(C2CCCCC2(F)F)cc1.
What is the InChIKey of 4-(2,2-difluorocyclohexyl)benzaldehyde?
The InChIKey is HBMRSEQWPOFIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O/c14-13(15)8-2-1-3-12(13)11-6-4-10(9-16)5-7-11/h4-7,9,12H,1-3,8H2.
What are the key properties of 4-(2,2-difluorocyclohexyl)benzaldehyde?
4-(2,2-difluorocyclohexyl)benzaldehyde has a molecular weight of 224.25 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluorocyclohexyl)benzaldehyde is sourced from PubChem (CID 83856169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).