(4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C16H10Cl2F3NO4 — CID 1230225

IUPAC(4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1ccc(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)cc1
InChIInChI=1S/C16H10Cl2F3NO4/c1-8-2-4-9(5-3-8)24-14(23)22-16(15(19,20)21)25-12-6-10(17)11(18)7-13(12)26-16/h2-7H,1H3,(H,22,23)
InChIKeyLLENXTZCJIMNTO-UHFFFAOYSA-N
MW408.16 g/mol
LogP5.08
Rot. Bonds2

About (4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

(4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 1230225) has the molecular formula C16H10Cl2F3NO4 and a molecular weight of 408.16 g/mol. Its IUPAC name is (4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID1230225
Molecular FormulaC16H10Cl2F3NO4
Molecular Weight408.16 g/mol
Exact Mass406.99
IUPAC Name(4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1ccc(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)cc1
InChIInChI=1S/C16H10Cl2F3NO4/c1-8-2-4-9(5-3-8)24-14(23)22-16(15(19,20)21)25-12-6-10(17)11(18)7-13(12)26-16/h2-7H,1H3,(H,22,23)
InChIKeyLLENXTZCJIMNTO-UHFFFAOYSA-N
XLogP5.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.16
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-methylphenyl) N-[5,6-dichloro-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

Related Compounds

4-Methylphenyl 2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 680700
(5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 3955110
Methyl 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 680721
4-Chloro-2-isopropyl-5-methylphenyl (5-chloro-2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)carbamate
CID 3462197
4-Iodo-2-isopropyl-5-methylphenyl N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-YL]carbamate
CID 3500232
Methyl 5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 4426387
3-Methoxyphenyl 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 580258
Phenyl 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 1242880
Tert-butyl 5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 3988178
tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 680717
tert-butyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 680718
(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1192885

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 1230225) is (4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is Cc1ccc(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)cc1.
What is the InChIKey of (4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is LLENXTZCJIMNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NO4/c1-8-2-4-9(5-3-8)24-14(23)22-16(15(19,20)21)25-12-6-10(17)11(18)7-13(12)26-16/h2-7H,1H3,(H,22,23).
What are the key properties of (4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
(4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 408.16 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 1230225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).