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

C20H29F5O2 — CID 59010773

IUPAC4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1
InChIInChI=1S/C20H29F5O2/c21-17-9-16(10-18(22)19(17)23)27-20(24,25)15-7-5-14(6-8-15)13-3-1-12(11-26)2-4-13/h11-19H,1-10H2
InChIKeyXCXCZGZZVFZRIH-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.58
Rot. Bonds5

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

4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde (PubChem CID 59010773) has the molecular formula C20H29F5O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde
PubChem CID59010773
Molecular FormulaC20H29F5O2
Molecular Weight396.44 g/mol
Exact Mass396.21
IUPAC Name4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1
InChIInChI=1S/C20H29F5O2/c21-17-9-16(10-18(22)19(17)23)27-20(24,25)15-7-5-14(6-8-15)13-3-1-12(11-26)2-4-13/h11-19H,1-10H2
InChIKeyXCXCZGZZVFZRIH-UHFFFAOYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.58
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-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde (CID 59010773) is 4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde is O=CC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1.
What is the InChIKey of 4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde?
The InChIKey is XCXCZGZZVFZRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F5O2/c21-17-9-16(10-18(22)19(17)23)27-20(24,25)15-7-5-14(6-8-15)13-3-1-12(11-26)2-4-13/h11-19H,1-10H2.
What are the key properties of 4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde?
4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde has a molecular weight of 396.44 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 59010773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).