4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde

C14H17F7O2 — CID 88900202

IUPAC4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde
SMILESO=CC1CC(F)C(C(F)(F)OC2CC(F)C(F)C(F)C2)C(F)C1
InChIInChI=1S/C14H17F7O2/c15-8-1-6(5-22)2-9(16)12(8)14(20,21)23-7-3-10(17)13(19)11(18)4-7/h5-13H,1-4H2
InChIKeyOUXQCIKZJRPRDM-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.67
Rot. Bonds4

About 4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde

4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde (PubChem CID 88900202) has the molecular formula C14H17F7O2 and a molecular weight of 350.27 g/mol. Its IUPAC name is 4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde
PubChem CID88900202
Molecular FormulaC14H17F7O2
Molecular Weight350.27 g/mol
Exact Mass350.11
IUPAC Name4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde
SMILESO=CC1CC(F)C(C(F)(F)OC2CC(F)C(F)C(F)C2)C(F)C1
InChIInChI=1S/C14H17F7O2/c15-8-1-6(5-22)2-9(16)12(8)14(20,21)23-7-3-10(17)13(19)11(18)4-7/h5-13H,1-4H2
InChIKeyOUXQCIKZJRPRDM-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.67
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 4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde?
The IUPAC name of 4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde (CID 88900202) is 4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde is O=CC1CC(F)C(C(F)(F)OC2CC(F)C(F)C(F)C2)C(F)C1.
What is the InChIKey of 4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde?
The InChIKey is OUXQCIKZJRPRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F7O2/c15-8-1-6(5-22)2-9(16)12(8)14(20,21)23-7-3-10(17)13(19)11(18)4-7/h5-13H,1-4H2.
What are the key properties of 4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde?
4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde has a molecular weight of 350.27 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde is sourced from PubChem (CID 88900202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).