(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C19H15Cl3F3NO4 — CID 5051435

IUPAC(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1cc(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)c(C(C)C)cc1Cl
InChIInChI=1S/C19H15Cl3F3NO4/c1-8(2)10-5-11(20)9(3)4-14(10)28-17(27)26-19(18(23,24)25)29-15-6-12(21)13(22)7-16(15)30-19/h4-8H,1-3H3,(H,26,27)
InChIKeyMEJRAGVDAKVGGM-UHFFFAOYSA-N
MW484.69 g/mol
LogP6.85
Rot. Bonds3

About (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 5051435) has the molecular formula C19H15Cl3F3NO4 and a molecular weight of 484.69 g/mol. Its IUPAC name is (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID5051435
Molecular FormulaC19H15Cl3F3NO4
Molecular Weight484.69 g/mol
Exact Mass483.00
IUPAC Name(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1cc(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)c(C(C)C)cc1Cl
InChIInChI=1S/C19H15Cl3F3NO4/c1-8(2)10-5-11(20)9(3)4-14(10)28-17(27)26-19(18(23,24)25)29-15-6-12(21)13(22)7-16(15)30-19/h4-8H,1-3H3,(H,26,27)
InChIKeyMEJRAGVDAKVGGM-UHFFFAOYSA-N
XLogP6.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 5051435) is (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is Cc1cc(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)c(C(C)C)cc1Cl.
What is the InChIKey of (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is MEJRAGVDAKVGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3F3NO4/c1-8(2)10-5-11(20)9(3)4-14(10)28-17(27)26-19(18(23,24)25)29-15-6-12(21)13(22)7-16(15)30-19/h4-8H,1-3H3,(H,26,27).
What are the key properties of (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 484.69 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 5051435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).