3-(4,4-difluoro-1-methoxycyclohexyl)propanal

C10H16F2O2 — CID 122552707

IUPAC3-(4,4-difluoro-1-methoxycyclohexyl)propanal
SMILESCOC1(CCC=O)CCC(F)(F)CC1
InChIInChI=1S/C10H16F2O2/c1-14-9(3-2-8-13)4-6-10(11,12)7-5-9/h8H,2-7H2,1H3
InChIKeyHYJSZHUKPHBHQF-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.56
Rot. Bonds4

About 3-(4,4-difluoro-1-methoxycyclohexyl)propanal

3-(4,4-difluoro-1-methoxycyclohexyl)propanal (PubChem CID 122552707) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is 3-(4,4-difluoro-1-methoxycyclohexyl)propanal.

Molecular Properties

Compound Name3-(4,4-difluoro-1-methoxycyclohexyl)propanal
PubChem CID122552707
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Name3-(4,4-difluoro-1-methoxycyclohexyl)propanal
SMILESCOC1(CCC=O)CCC(F)(F)CC1
InChIInChI=1S/C10H16F2O2/c1-14-9(3-2-8-13)4-6-10(11,12)7-5-9/h8H,2-7H2,1H3
InChIKeyHYJSZHUKPHBHQF-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4,4-difluoro-1-methoxycyclohexyl)propanal?
The IUPAC name of 3-(4,4-difluoro-1-methoxycyclohexyl)propanal (CID 122552707) is 3-(4,4-difluoro-1-methoxycyclohexyl)propanal.
What is the SMILES notation for 3-(4,4-difluoro-1-methoxycyclohexyl)propanal?
The canonical SMILES for 3-(4,4-difluoro-1-methoxycyclohexyl)propanal is COC1(CCC=O)CCC(F)(F)CC1.
What is the InChIKey of 3-(4,4-difluoro-1-methoxycyclohexyl)propanal?
The InChIKey is HYJSZHUKPHBHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-14-9(3-2-8-13)4-6-10(11,12)7-5-9/h8H,2-7H2,1H3.
What are the key properties of 3-(4,4-difluoro-1-methoxycyclohexyl)propanal?
3-(4,4-difluoro-1-methoxycyclohexyl)propanal has a molecular weight of 206.23 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoro-1-methoxycyclohexyl)propanal is sourced from PubChem (CID 122552707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).