(4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C19H18F3NO4 — CID 1207986

IUPAC(4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(C)(C)c1ccc(OC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1
InChIInChI=1S/C19H18F3NO4/c1-17(2,3)12-8-10-13(11-9-12)25-16(24)23-19(18(20,21)22)26-14-6-4-5-7-15(14)27-19/h4-11H,1-3H3,(H,23,24)
InChIKeyXTFFYHDWGUVGTQ-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.76
Rot. Bonds2

About (4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

(4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 1207986) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is (4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID1207986
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name(4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(C)(C)c1ccc(OC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1
InChIInChI=1S/C19H18F3NO4/c1-17(2,3)12-8-10-13(11-9-12)25-16(24)23-19(18(20,21)22)26-14-6-4-5-7-15(14)27-19/h4-11H,1-3H3,(H,23,24)
InChIKeyXTFFYHDWGUVGTQ-UHFFFAOYSA-N
XLogP4.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methylphenyl 2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 680700
Phenyl [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 888654
[7-(2,2-Difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253033
N-[(2R)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 1242913
N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 1242914
4-Tert-butylphenyl 5,6-DI-CL-2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 3987567
N-(5-Tert-butyl-2-(tri-F-methyl)-1,3-benzodioxol-2-YL)-2,2,2-trifluoroacetamide
CID 5244171
4-Tert-butylphenyl 2-(trifluoromethyl)-1,3-dioxolan-2-ylcarbamate
CID 21204299
methyl N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 39935489
methyl N-[(2R)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 39935490
methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 42960655
Tert-butyl 5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 3094825

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 1207986) is (4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is CC(C)(C)c1ccc(OC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1.
What is the InChIKey of (4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is XTFFYHDWGUVGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-17(2,3)12-8-10-13(11-9-12)25-16(24)23-19(18(20,21)22)26-14-6-4-5-7-15(14)27-19/h4-11H,1-3H3,(H,23,24).
What are the key properties of (4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
(4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 381.35 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 1207986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).