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

C19H17ClF3NO4 — CID 1242934

IUPAC(5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1ccc(C(C)C)c(OC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1
InChIInChI=1S/C19H17ClF3NO4/c1-10(2)13-6-4-11(3)8-15(13)26-17(25)24-19(18(21,22)23)27-14-7-5-12(20)9-16(14)28-19/h4-10H,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyWZBJXTNAYVVFKY-LJQANCHMSA-N
MW415.80 g/mol
LogP5.55
Rot. Bonds3

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

(5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 1242934) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID1242934
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name(5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1ccc(C(C)C)c(OC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1
InChIInChI=1S/C19H17ClF3NO4/c1-10(2)13-6-4-11(3)8-15(13)26-17(25)24-19(18(21,22)23)27-14-7-5-12(20)9-16(14)28-19/h4-10H,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyWZBJXTNAYVVFKY-LJQANCHMSA-N
XLogP5.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.80
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 1242934) is (5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is Cc1ccc(C(C)C)c(OC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is WZBJXTNAYVVFKY-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c1-10(2)13-6-4-11(3)8-15(13)26-17(25)24-19(18(21,22)23)27-14-7-5-12(20)9-16(14)28-19/h4-10H,1-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
(5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 415.80 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 1242934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).