tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate

C13H19F2NO2 — CID 91347664

IUPACtert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate
SMILESCC1C(F)=CC(F)=CC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19F2NO2/c1-8-9(5-10(14)6-11(8)15)7-16-12(17)18-13(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,16,17)
InChIKeyZMOPGMUIUUCILJ-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate

tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate (PubChem CID 91347664) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate
PubChem CID91347664
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nametert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate
SMILESCC1C(F)=CC(F)=CC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H19F2NO2/c1-8-9(5-10(14)6-11(8)15)7-16-12(17)18-13(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,16,17)
InChIKeyZMOPGMUIUUCILJ-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate (CID 91347664) is tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate is CC1C(F)=CC(F)=CC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate?
The InChIKey is ZMOPGMUIUUCILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-8-9(5-10(14)6-11(8)15)7-16-12(17)18-13(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate?
tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate has a molecular weight of 259.30 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]carbamate is sourced from PubChem (CID 91347664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).