tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate

C13H18F3NO2 — CID 173130105

IUPACtert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C13H18F3NO2/c1-12(2,3)19-11(18)17-8-9-5-4-6-10(7-9)13(14,15)16/h5,7H,4,6,8H2,1-3H3,(H,17,18)
InChIKeyNVSWWDTZFYFADZ-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate

tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate (PubChem CID 173130105) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate
PubChem CID173130105
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Nametert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C13H18F3NO2/c1-12(2,3)19-11(18)17-8-9-5-4-6-10(7-9)13(14,15)16/h5,7H,4,6,8H2,1-3H3,(H,17,18)
InChIKeyNVSWWDTZFYFADZ-UHFFFAOYSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate (CID 173130105) is tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1=CCCC(C(F)(F)F)=C1.
What is the InChIKey of tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate?
The InChIKey is NVSWWDTZFYFADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-12(2,3)19-11(18)17-8-9-5-4-6-10(7-9)13(14,15)16/h5,7H,4,6,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate?
tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate has a molecular weight of 277.29 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate is sourced from PubChem (CID 173130105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).