1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate

C12H16F4O4 — CID 174603904

IUPAC1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate
SMILESCCC1(OC(=O)C(F)(F)C(F)C(=O)OF)CCCCC1
InChIInChI=1S/C12H16F4O4/c1-2-11(6-4-3-5-7-11)19-10(18)12(14,15)8(13)9(17)20-16/h8H,2-7H2,1H3
InChIKeyJZDFBXJGWKSGCM-UHFFFAOYSA-N
MW300.25 g/mol
LogP3.04
Rot. Bonds5

About 1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate

1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate (PubChem CID 174603904) has the molecular formula C12H16F4O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate.

Molecular Properties

Compound Name1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate
PubChem CID174603904
Molecular FormulaC12H16F4O4
Molecular Weight300.25 g/mol
Exact Mass300.10
IUPAC Name1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate
SMILESCCC1(OC(=O)C(F)(F)C(F)C(=O)OF)CCCCC1
InChIInChI=1S/C12H16F4O4/c1-2-11(6-4-3-5-7-11)19-10(18)12(14,15)8(13)9(17)20-16/h8H,2-7H2,1H3
InChIKeyJZDFBXJGWKSGCM-UHFFFAOYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate 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 1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate?
The IUPAC name of 1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate (CID 174603904) is 1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate.
What is the SMILES notation for 1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate?
The canonical SMILES for 1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate is CCC1(OC(=O)C(F)(F)C(F)C(=O)OF)CCCCC1.
What is the InChIKey of 1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate?
The InChIKey is JZDFBXJGWKSGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O4/c1-2-11(6-4-3-5-7-11)19-10(18)12(14,15)8(13)9(17)20-16/h8H,2-7H2,1H3.
What are the key properties of 1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate?
1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate has a molecular weight of 300.25 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-ethylcyclohexyl) 4-O-fluoro 2,2,3-trifluorobutanedioate is sourced from PubChem (CID 174603904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).