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

C19H16Cl2F3NO4 — CID 3462197

IUPAC(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1cc(OC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c(C(C)C)cc1Cl
InChIInChI=1S/C19H16Cl2F3NO4/c1-9(2)12-8-13(21)10(3)6-15(12)27-17(26)25-19(18(22,23)24)28-14-5-4-11(20)7-16(14)29-19/h4-9H,1-3H3,(H,25,26)
InChIKeyXRRBLSBZCHWIJV-UHFFFAOYSA-N
MW450.24 g/mol
LogP6.20
Rot. Bonds3

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

(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 3462197) has the molecular formula C19H16Cl2F3NO4 and a molecular weight of 450.24 g/mol. Its IUPAC name is (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID3462197
Molecular FormulaC19H16Cl2F3NO4
Molecular Weight450.24 g/mol
Exact Mass449.04
IUPAC Name(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1cc(OC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c(C(C)C)cc1Cl
InChIInChI=1S/C19H16Cl2F3NO4/c1-9(2)12-8-13(21)10(3)6-15(12)27-17(26)25-19(18(22,23)24)28-14-5-4-11(20)7-16(14)29-19/h4-9H,1-3H3,(H,25,26)
InChIKeyXRRBLSBZCHWIJV-UHFFFAOYSA-N
XLogP6.20
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.24
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 3955110
4-Iodo-2-isopropyl-5-methylphenyl N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-YL]carbamate
CID 3500232
4-Acetyl-2-isopropyl-5-methylphenyl (5-chloro-2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)carbamate
CID 4986342
4-Methylphenyl 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 1230225
(5-methyl-2-propan-2-ylphenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1242932
(5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1242934
(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1540561
(4-acetyl-5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1540562
4-I-2-Isopropyl-5-ME-PH 5,6-dichloro-2-(tri-F-ME)-1,3-benzodioxol-2-ylcarbamate
CID 3962021
4-Tert-butylphenyl 5,6-DI-CL-2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 3987567
4-Chloro-5-methyl-2-(propan-2-YL)phenyl N-[5,6-dichloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-YL]carbamate
CID 5051435
(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 40431341

Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 3462197) is (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is Cc1cc(OC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c(C(C)C)cc1Cl.
What is the InChIKey of (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is XRRBLSBZCHWIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO4/c1-9(2)12-8-13(21)10(3)6-15(12)27-17(26)25-19(18(22,23)24)28-14-5-4-11(20)7-16(14)29-19/h4-9H,1-3H3,(H,25,26).
What are the key properties of (4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
(4-chloro-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 450.24 g/mol, XLogP of 6.20, 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-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 3462197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).