methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C14H16F3NO4 — CID 42960655

IUPACmethyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOC(=O)NC1(C(F)(F)F)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C14H16F3NO4/c1-12(2,3)8-5-6-9-10(7-8)22-14(21-9,13(15,16)17)18-11(19)20-4/h5-7H,1-4H3,(H,18,19)
InChIKeySVCZLRCBXQJNCW-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.33
Rot. Bonds1

About methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 42960655) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID42960655
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Namemethyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOC(=O)NC1(C(F)(F)F)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C14H16F3NO4/c1-12(2,3)8-5-6-9-10(7-8)22-14(21-9,13(15,16)17)18-11(19)20-4/h5-7H,1-4H3,(H,18,19)
InChIKeySVCZLRCBXQJNCW-UHFFFAOYSA-N
XLogP3.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.33
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
1-(5-(Tert-butyl)-2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)-3-(3-methoxypropyl)urea
CID 3431414
2,2-Dimethyl-5-tert-butyl-1,3-benzodioxole
CID 124304
Methyl [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1540599
N-(5-(tert-butyl)-2-(trichloromethyl)benzo[d][1,3]dioxol-2-yl)acetamide
CID 3104196
N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-N'-(2-methoxyethyl)urea
CID 3431415
5-Tert-butyl-2,2-difluoro-1,3-benzodioxole
CID 20774153
5-tert-butyl-N-(trifluoromethyl)-1,3-benzodioxol-2-imine
CID 68145546
2,2-Difluoro-5-(2-methylbutan-2-yl)-1,3-benzodioxole
CID 70939937
1,3-Benzodioxole-5-acetonitrile,2,2-difluoro-alpha,alpha-dimethyl-
CID 116989005
2-(2,2-Difluoro-1,3-benzodioxol-5-yl)-2-methylbutanenitrile
CID 117698163
2-[1-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate
CID 117731517

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 42960655) is methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is COC(=O)NC1(C(F)(F)F)Oc2ccc(C(C)(C)C)cc2O1.
What is the InChIKey of methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is SVCZLRCBXQJNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-12(2,3)8-5-6-9-10(7-8)22-14(21-9,13(15,16)17)18-11(19)20-4/h5-7H,1-4H3,(H,18,19).
What are the key properties of methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 319.28 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 42960655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).