(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate

C10H11FO3 — CID 146489996

IUPAC(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate
SMILESCOC(=O)OC1=CC(C)(F)C=CC=C1
InChIInChI=1S/C10H11FO3/c1-10(11)6-4-3-5-8(7-10)14-9(12)13-2/h3-7H,1-2H3
InChIKeyHOAIBGWIHDQXJM-UHFFFAOYSA-N
MW198.19 g/mol
LogP2.51
Rot. Bonds1

About (3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate

(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate (PubChem CID 146489996) has the molecular formula C10H11FO3 and a molecular weight of 198.19 g/mol. Its IUPAC name is (3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate.

Molecular Properties

Compound Name(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate
PubChem CID146489996
Molecular FormulaC10H11FO3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate
SMILESCOC(=O)OC1=CC(C)(F)C=CC=C1
InChIInChI=1S/C10H11FO3/c1-10(11)6-4-3-5-8(7-10)14-9(12)13-2/h3-7H,1-2H3
InChIKeyHOAIBGWIHDQXJM-UHFFFAOYSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate 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-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate?
The IUPAC name of (3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate (CID 146489996) is (3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate.
What is the SMILES notation for (3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate?
The canonical SMILES for (3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate is COC(=O)OC1=CC(C)(F)C=CC=C1.
What is the InChIKey of (3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate?
The InChIKey is HOAIBGWIHDQXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3/c1-10(11)6-4-3-5-8(7-10)14-9(12)13-2/h3-7H,1-2H3.
What are the key properties of (3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate?
(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate has a molecular weight of 198.19 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl) methyl carbonate is sourced from PubChem (CID 146489996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).