3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde

C22H19F7O2 — CID 18404444

IUPAC3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde
SMILESCC(OC1CCC(C=O)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F7O2/c1-12(15-8-16(21(24,25)26)10-17(9-15)22(27,28)29)31-19-7-4-14(11-30)20(19)13-2-5-18(23)6-3-13/h2-3,5-6,8-12,14,19-20H,4,7H2,1H3
InChIKeyFJUVIUPPYLWBKM-UHFFFAOYSA-N
MW448.38 g/mol
LogP6.70
Rot. Bonds5

About 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde

3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde (PubChem CID 18404444) has the molecular formula C22H19F7O2 and a molecular weight of 448.38 g/mol. Its IUPAC name is 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde
PubChem CID18404444
Molecular FormulaC22H19F7O2
Molecular Weight448.38 g/mol
Exact Mass448.13
IUPAC Name3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde
SMILESCC(OC1CCC(C=O)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F7O2/c1-12(15-8-16(21(24,25)26)10-17(9-15)22(27,28)29)31-19-7-4-14(11-30)20(19)13-2-5-18(23)6-3-13/h2-3,5-6,8-12,14,19-20H,4,7H2,1H3
InChIKeyFJUVIUPPYLWBKM-UHFFFAOYSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 56.70
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 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde?
The IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde (CID 18404444) is 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde.
What is the SMILES notation for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde?
The canonical SMILES for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde is CC(OC1CCC(C=O)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde?
The InChIKey is FJUVIUPPYLWBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7O2/c1-12(15-8-16(21(24,25)26)10-17(9-15)22(27,28)29)31-19-7-4-14(11-30)20(19)13-2-5-18(23)6-3-13/h2-3,5-6,8-12,14,19-20H,4,7H2,1H3.
What are the key properties of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde?
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde has a molecular weight of 448.38 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 18404444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).