3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate

C14H13F2NO3 — CID 2798532

IUPAC3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate
SMILESC#CC(C)(CC)OC(=O)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C14H13F2NO3/c1-4-14(3,5-2)20-13(19)17-12(18)11-9(15)7-6-8-10(11)16/h1,6-8H,5H2,2-3H3,(H,17,18,19)
InChIKeyFIZMVIFLFWKNKN-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.63
Rot. Bonds3

About 3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate

3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate (PubChem CID 2798532) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate.

Molecular Properties

Compound Name3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate
PubChem CID2798532
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate
SMILESC#CC(C)(CC)OC(=O)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C14H13F2NO3/c1-4-14(3,5-2)20-13(19)17-12(18)11-9(15)7-6-8-10(11)16/h1,6-8H,5H2,2-3H3,(H,17,18,19)
InChIKeyFIZMVIFLFWKNKN-UHFFFAOYSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-acetyl-2,6-difluorobenzamide
CID 2805165
ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate
CID 124560460
diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
CID 59587668
(2,6-difluorobenzoyl)carbamic acid;hydrochloride
CID 70544596
N-(2-aminopropyl)-2,6-difluorobenzamide
CID 63732942
2,6-difluoro-N-(3-hydroxy-4,4-dimethylpentyl)benzamide
CID 71690349
2,6-difluoro-N-(3-oxopentan-2-yl)benzamide
CID 64991673
2,6-difluoro-N-(3-hydroxypentyl)benzamide
CID 115703804
ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2781186
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780
2-tert-butyl-6-fluoro-N-methylbenzamide
CID 71273490
N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 17249262

Frequently Asked Questions

What is the IUPAC name of 3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate?
The IUPAC name of 3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate (CID 2798532) is 3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate.
What is the SMILES notation for 3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate?
The canonical SMILES for 3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate is C#CC(C)(CC)OC(=O)NC(=O)c1c(F)cccc1F.
What is the InChIKey of 3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate?
The InChIKey is FIZMVIFLFWKNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-4-14(3,5-2)20-13(19)17-12(18)11-9(15)7-6-8-10(11)16/h1,6-8H,5H2,2-3H3,(H,17,18,19).
What are the key properties of 3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate?
3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate has a molecular weight of 281.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-1-yn-3-yl N-(2,6-difluorobenzoyl)carbamate is sourced from PubChem (CID 2798532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).