[4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

C15H21F7O3 — CID 20826523

IUPAC[4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCC(CC(O)(F)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C15H21F7O3/c1-3-12(2,14(17,18)19)11(23)25-10-6-4-9(5-7-10)8-13(16,24)15(20,21)22/h9-10,24H,3-8H2,1-2H3
InChIKeyFXQFSQBVHMOGRP-UHFFFAOYSA-N
MW382.32 g/mol
LogP4.68
Rot. Bonds5

About [4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

[4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20826523) has the molecular formula C15H21F7O3 and a molecular weight of 382.32 g/mol. Its IUPAC name is [4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20826523
Molecular FormulaC15H21F7O3
Molecular Weight382.32 g/mol
Exact Mass382.14
IUPAC Name[4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCC(CC(O)(F)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C15H21F7O3/c1-3-12(2,14(17,18)19)11(23)25-10-6-4-9(5-7-10)8-13(16,24)15(20,21)22/h9-10,24H,3-8H2,1-2H3
InChIKeyFXQFSQBVHMOGRP-UHFFFAOYSA-N
XLogP4.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate 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 [4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 20826523) is [4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CCC(CC(O)(F)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is FXQFSQBVHMOGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F7O3/c1-3-12(2,14(17,18)19)11(23)25-10-6-4-9(5-7-10)8-13(16,24)15(20,21)22/h9-10,24H,3-8H2,1-2H3.
What are the key properties of [4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
[4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 382.32 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,3,3-tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20826523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).