[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate

C19H19F5O2 — CID 59246870

IUPAC[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)Oc2cc(F)c(C#CC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C19H19F5O2/c1-2-3-12-4-6-13(7-5-12)18(25)26-14-10-16(20)15(17(21)11-14)8-9-19(22,23)24/h10-13H,2-7H2,1H3
InChIKeyOGADXQKKOTZEOX-UHFFFAOYSA-N
MW374.35 g/mol
LogP5.39
Rot. Bonds4

About [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate

[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 59246870) has the molecular formula C19H19F5O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate
PubChem CID59246870
Molecular FormulaC19H19F5O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC Name[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)Oc2cc(F)c(C#CC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C19H19F5O2/c1-2-3-12-4-6-13(7-5-12)18(25)26-14-10-16(20)15(17(21)11-14)8-9-19(22,23)24/h10-13H,2-7H2,1H3
InChIKeyOGADXQKKOTZEOX-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate 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 [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate (CID 59246870) is [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate is CCCC1CCC(C(=O)Oc2cc(F)c(C#CC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is OGADXQKKOTZEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5O2/c1-2-3-12-4-6-13(7-5-12)18(25)26-14-10-16(20)15(17(21)11-14)8-9-19(22,23)24/h10-13H,2-7H2,1H3.
What are the key properties of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate?
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 374.35 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 59246870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).