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

C16H10Cl2F3NO5 — CID 580258

IUPAC(3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOc1cccc(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)c1
InChIInChI=1S/C16H10Cl2F3NO5/c1-24-8-3-2-4-9(5-8)25-14(23)22-16(15(19,20)21)26-12-6-10(17)11(18)7-13(12)27-16/h2-7H,1H3,(H,22,23)
InChIKeyDIGUNNROWSUNJM-UHFFFAOYSA-N
MW424.16 g/mol
LogP4.78
Rot. Bonds3

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

(3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 580258) has the molecular formula C16H10Cl2F3NO5 and a molecular weight of 424.16 g/mol. Its IUPAC name is (3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID580258
Molecular FormulaC16H10Cl2F3NO5
Molecular Weight424.16 g/mol
Exact Mass422.99
IUPAC Name(3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOc1cccc(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)c1
InChIInChI=1S/C16H10Cl2F3NO5/c1-24-8-3-2-4-9(5-8)25-14(23)22-16(15(19,20)21)26-12-6-10(17)11(18)7-13(12)27-16/h2-7H,1H3,(H,22,23)
InChIKeyDIGUNNROWSUNJM-UHFFFAOYSA-N
XLogP4.78
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.16
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 580258) is (3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is COc1cccc(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)c1.
What is the InChIKey of (3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is DIGUNNROWSUNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NO5/c1-24-8-3-2-4-9(5-8)25-14(23)22-16(15(19,20)21)26-12-6-10(17)11(18)7-13(12)27-16/h2-7H,1H3,(H,22,23).
What are the key properties of (3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
(3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 424.16 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 580258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).