(4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C16H12F3NO4 — CID 680700

IUPAC(4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1ccc(OC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1
InChIInChI=1S/C16H12F3NO4/c1-10-6-8-11(9-7-10)22-14(21)20-16(15(17,18)19)23-12-4-2-3-5-13(12)24-16/h2-9H,1H3,(H,20,21)
InChIKeySWMNQRHGGAIJCQ-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.77
Rot. Bonds2

About (4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

(4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 680700) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is (4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID680700
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name(4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1ccc(OC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1
InChIInChI=1S/C16H12F3NO4/c1-10-6-8-11(9-7-10)22-14(21)20-16(15(17,18)19)23-12-4-2-3-5-13(12)24-16/h2-9H,1H3,(H,20,21)
InChIKeySWMNQRHGGAIJCQ-UHFFFAOYSA-N
XLogP3.77
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate 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-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 680700) is (4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is Cc1ccc(OC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1.
What is the InChIKey of (4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is SWMNQRHGGAIJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c1-10-6-8-11(9-7-10)22-14(21)20-16(15(17,18)19)23-12-4-2-3-5-13(12)24-16/h2-9H,1H3,(H,20,21).
What are the key properties of (4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
(4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 339.27 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 680700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).