3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal

C24H33F3O — CID 21459472

IUPAC3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal
SMILESO=CCCC1CCC(C2CCC(CCc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H33F3O/c25-24(26,27)23-15-9-20(10-16-23)4-3-19-7-13-22(14-8-19)21-11-5-18(6-12-21)2-1-17-28/h9-10,15-19,21-22H,1-8,11-14H2
InChIKeyNHDHSRATCIRCDV-UHFFFAOYSA-N
MW394.52 g/mol
LogP7.23
Rot. Bonds7

About 3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal

3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal (PubChem CID 21459472) has the molecular formula C24H33F3O and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal.

Molecular Properties

Compound Name3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal
PubChem CID21459472
Molecular FormulaC24H33F3O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal
SMILESO=CCCC1CCC(C2CCC(CCc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H33F3O/c25-24(26,27)23-15-9-20(10-16-23)4-3-19-7-13-22(14-8-19)21-11-5-18(6-12-21)2-1-17-28/h9-10,15-19,21-22H,1-8,11-14H2
InChIKeyNHDHSRATCIRCDV-UHFFFAOYSA-N
XLogP7.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal?
The IUPAC name of 3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal (CID 21459472) is 3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal.
What is the SMILES notation for 3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal?
The canonical SMILES for 3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal is O=CCCC1CCC(C2CCC(CCc3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal?
The InChIKey is NHDHSRATCIRCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3O/c25-24(26,27)23-15-9-20(10-16-23)4-3-19-7-13-22(14-8-19)21-11-5-18(6-12-21)2-1-17-28/h9-10,15-19,21-22H,1-8,11-14H2.
What are the key properties of 3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal?
3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal has a molecular weight of 394.52 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal is sourced from PubChem (CID 21459472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).