3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde

C13H14F2O3 — CID 79891467

IUPAC3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde
SMILESO=Cc1cc(F)c(OC2CCCCC2O)c(F)c1
InChIInChI=1S/C13H14F2O3/c14-9-5-8(7-16)6-10(15)13(9)18-12-4-2-1-3-11(12)17/h5-7,11-12,17H,1-4H2
InChIKeyCMTUZLKEKLDVOV-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.46
Rot. Bonds3

About 3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde

3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde (PubChem CID 79891467) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde
PubChem CID79891467
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde
SMILESO=Cc1cc(F)c(OC2CCCCC2O)c(F)c1
InChIInChI=1S/C13H14F2O3/c14-9-5-8(7-16)6-10(15)13(9)18-12-4-2-1-3-11(12)17/h5-7,11-12,17H,1-4H2
InChIKeyCMTUZLKEKLDVOV-UHFFFAOYSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde?
The IUPAC name of 3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde (CID 79891467) is 3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde?
The canonical SMILES for 3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde is O=Cc1cc(F)c(OC2CCCCC2O)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde?
The InChIKey is CMTUZLKEKLDVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c14-9-5-8(7-16)6-10(15)13(9)18-12-4-2-1-3-11(12)17/h5-7,11-12,17H,1-4H2.
What are the key properties of 3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde?
3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde has a molecular weight of 256.25 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-hydroxycyclohexyl)oxybenzaldehyde is sourced from PubChem (CID 79891467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).