tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate

C12H12F5NO2 — CID 172558948

IUPACtert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate
SMILESCN(C(=O)OC(C)(C)C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO2/c1-12(2,3)20-11(19)18(4)10-8(16)6(14)5(13)7(15)9(10)17/h1-4H3
InChIKeyPLHFCIOZRKOYBL-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.75
Rot. Bonds1

About tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate

tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate (PubChem CID 172558948) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate
PubChem CID172558948
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Nametert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate
SMILESCN(C(=O)OC(C)(C)C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO2/c1-12(2,3)20-11(19)18(4)10-8(16)6(14)5(13)7(15)9(10)17/h1-4H3
InChIKeyPLHFCIOZRKOYBL-UHFFFAOYSA-N
XLogP3.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2,6-difluoro-4-pyridinyl)-N-methylcarbamate
CID 177301285
(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 151402954
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-(6-fluoro-2-pyridinyl)-N-methylcarbamate
CID 101072166
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171554867
tert-butyl N-(4-fluoro-2-methylphenyl)-N-methylcarbamate
CID 150785471
tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate
CID 57014425
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126
tert-butyl N-(2-bromopyrimidin-5-yl)-N-methylcarbamate
CID 89243683
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
tert-butyl N-(4-formylphenyl)-N-methylcarbamate
CID 58592072

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate (CID 172558948) is tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate is CN(C(=O)OC(C)(C)C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate?
The InChIKey is PLHFCIOZRKOYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2/c1-12(2,3)20-11(19)18(4)10-8(16)6(14)5(13)7(15)9(10)17/h1-4H3.
What are the key properties of tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate?
tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate has a molecular weight of 297.22 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate is sourced from PubChem (CID 172558948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).