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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Related Compounds

5-[2-[4-(5-cyclopentylpentyl)cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 22446764
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CID 67588710
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 67590146
1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54125940
4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810857
1,2,3-trifluoro-5-[2-[4-(methoxymethylidene)cyclohexyl]ethyl]benzene
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1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 54111365
2-(1-hydroxycyclohexyl)-N-[2-(3,4,5-trifluorophenyl)ethyl]acetamide
CID 110023964
5-(2-cyclopropylethyl)-1,3-difluoro-2-propan-2-ylbenzene
CID 167149931

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).