1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde

C21H27F3O — CID 54494816

IUPAC1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde
SMILESO=CC1(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)CCCCC1
InChIInChI=1S/C21H27F3O/c22-18-12-16(13-19(23)20(18)24)5-4-15-6-8-17(9-7-15)21(14-25)10-2-1-3-11-21/h12-15,17H,1-11H2
InChIKeyXYHZDNGGGKIVES-UHFFFAOYSA-N
MW352.44 g/mol
LogP5.99
Rot. Bonds5

About 1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde

1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde (PubChem CID 54494816) has the molecular formula C21H27F3O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde
PubChem CID54494816
Molecular FormulaC21H27F3O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde
SMILESO=CC1(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)CCCCC1
InChIInChI=1S/C21H27F3O/c22-18-12-16(13-19(23)20(18)24)5-4-15-6-8-17(9-7-15)21(14-25)10-2-1-3-11-21/h12-15,17H,1-11H2
InChIKeyXYHZDNGGGKIVES-UHFFFAOYSA-N
XLogP5.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde (CID 54494816) is 1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde is O=CC1(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)CCCCC1.
What is the InChIKey of 1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde?
The InChIKey is XYHZDNGGGKIVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O/c22-18-12-16(13-19(23)20(18)24)5-4-15-6-8-17(9-7-15)21(14-25)10-2-1-3-11-21/h12-15,17H,1-11H2.
What are the key properties of 1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde?
1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde has a molecular weight of 352.44 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 54494816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).