[2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate

C20H21F2NO3 — CID 2798862

IUPAC[2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H21F2NO3/c1-11(2)13-7-5-8-14(12(3)4)18(13)26-20(25)23-19(24)17-15(21)9-6-10-16(17)22/h5-12H,1-4H3,(H,23,24,25)
InChIKeyMXXMNHGLXIPSFB-UHFFFAOYSA-N
MW361.39 g/mol
LogP5.14
Rot. Bonds4

About [2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate

[2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate (PubChem CID 2798862) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate
PubChem CID2798862
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H21F2NO3/c1-11(2)13-7-5-8-14(12(3)4)18(13)26-20(25)23-19(24)17-15(21)9-6-10-16(17)22/h5-12H,1-4H3,(H,23,24,25)
InChIKeyMXXMNHGLXIPSFB-UHFFFAOYSA-N
XLogP5.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3''-Carbamoylbiphenyl-3-yl heptadec-8-enylcarbamate
CID 44589101
2,6-difluorophenyl N-(2,6-dimethoxybenzoyl)carbamate
CID 2800104
[4-fluoro-3-[3-(methylcarbamoyl)phenyl] phenyl]N-cyclohexylcarbamate
CID 118438186
[4-fluoro-3-[3-(methylcarbamoyl)phenyl] phenyl]N-cyclopentylcarbamate
CID 118438261
[4-fluoro-3-[3-(methylcarbamoyl)phenyl] phenyl]N-cyclobutylcarbamate
CID 118438273
4-Fluorophenyl benzoylcarbamate
CID 790834
N-[2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 8911185
N-(2-acetamidoethyl)-3-(5-fluoro-2-methoxyphenyl)benzamide
CID 134799203
(3r)-N-[4,4-dicyano-3-(4-fluorophenyl)butyryl]-2-methoxybenzamide
CID 129860926
3-(2-fluoro-6-methoxyphenyl)-N-methylbenzamide
CID 176431956
3-Methylphenyl benzoylcarbamate
CID 790837
2-Methylphenyl benzoylcarbamate
CID 2297773

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate (CID 2798862) is [2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate is CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)c1c(F)cccc1F.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate?
The InChIKey is MXXMNHGLXIPSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-11(2)13-7-5-8-14(12(3)4)18(13)26-20(25)23-19(24)17-15(21)9-6-10-16(17)22/h5-12H,1-4H3,(H,23,24,25).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate?
[2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate has a molecular weight of 361.39 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] N-(2,6-difluorobenzoyl)carbamate is sourced from PubChem (CID 2798862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).