cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C15H16F3NO4 — CID 757726

IUPACcyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)OC1CCCCC1
InChIInChI=1S/C15H16F3NO4/c16-14(17,18)15(22-11-8-4-5-9-12(11)23-15)19-13(20)21-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,19,20)
InChIKeyURWJVQLEAJLTHE-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.73
Rot. Bonds2

About cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 757726) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID757726
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Namecyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)OC1CCCCC1
InChIInChI=1S/C15H16F3NO4/c16-14(17,18)15(22-11-8-4-5-9-12(11)23-15)19-13(20)21-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,19,20)
InChIKeyURWJVQLEAJLTHE-UHFFFAOYSA-N
XLogP3.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

S-phenyl (2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)carbamothioate
CID 757728
2,2,2-trifluoro-N-(2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)acetamide
CID 680715
2-(Trifluoromethyl)-1,3-dioxaindan-2-amine
CID 15033371
4-Methylphenyl 2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 680700
[2-(Trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 746383
3-(3-Methoxypropyl)-1-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-YL]urea
CID 2160641
3-[3-(propan-2-yloxy)propyl]-1-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea
CID 2160643
Phenyl [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 888654
Methyl [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1540599
2-Isocyanato-2-trifluoromethyl-benzo[1,3]dioxole
CID 14296768
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]acetamide
CID 1540499
ethyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1540518

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 757726) is cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is O=C(NC1(C(F)(F)F)Oc2ccccc2O1)OC1CCCCC1.
What is the InChIKey of cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is URWJVQLEAJLTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c16-14(17,18)15(22-11-8-4-5-9-12(11)23-15)19-13(20)21-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,19,20).
What are the key properties of cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 331.29 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 757726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).