[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate

C14H18F6O4 — CID 89175990

IUPAC[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C1CC2CCC1(O)C2
InChIInChI=1S/C14H18F6O4/c1-7(5-12(23,13(15,16)17)14(18,19)20)24-10(21)9-4-8-2-3-11(9,22)6-8/h7-9,22-23H,2-6H2,1H3
InChIKeyUSAOTQKHHCQZSI-UHFFFAOYSA-N
MW364.28 g/mol
LogP2.71
Rot. Bonds4

About [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 89175990) has the molecular formula C14H18F6O4 and a molecular weight of 364.28 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID89175990
Molecular FormulaC14H18F6O4
Molecular Weight364.28 g/mol
Exact Mass364.11
IUPAC Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C1CC2CCC1(O)C2
InChIInChI=1S/C14H18F6O4/c1-7(5-12(23,13(15,16)17)14(18,19)20)24-10(21)9-4-8-2-3-11(9,22)6-8/h7-9,22-23H,2-6H2,1H3
InChIKeyUSAOTQKHHCQZSI-UHFFFAOYSA-N
XLogP2.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
[1,1,1,7,7,7-Hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21053321
Tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 23393217
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate
CID 23518204
[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 23597959
[5-[2-(Difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 57568929
(8,8,8-Trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 57734481
[5,6-Bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate
CID 57806660
[5,6-Bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 57806699
[5,6-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 57806701
[5,5,5-Trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 57944195
[1,1,1-Trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57954216

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate (CID 89175990) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate is CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C1CC2CCC1(O)C2.
What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is USAOTQKHHCQZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O4/c1-7(5-12(23,13(15,16)17)14(18,19)20)24-10(21)9-4-8-2-3-11(9,22)6-8/h7-9,22-23H,2-6H2,1H3.
What are the key properties of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 364.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 89175990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).