N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide

C12H11FN2O3 — CID 79954692

IUPACN-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide
SMILESN#Cc1cc(F)ccc1NC(=O)C1COCCO1
InChIInChI=1S/C12H11FN2O3/c13-9-1-2-10(8(5-9)6-14)15-12(16)11-7-17-3-4-18-11/h1-2,5,11H,3-4,7H2,(H,15,16)
InChIKeyNWDBWNDCODYHKS-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.05
Rot. Bonds2

About N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide

N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide (PubChem CID 79954692) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide
PubChem CID79954692
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC NameN-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide
SMILESN#Cc1cc(F)ccc1NC(=O)C1COCCO1
InChIInChI=1S/C12H11FN2O3/c13-9-1-2-10(8(5-9)6-14)15-12(16)11-7-17-3-4-18-11/h1-2,5,11H,3-4,7H2,(H,15,16)
InChIKeyNWDBWNDCODYHKS-UHFFFAOYSA-N
XLogP1.05
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid
CID 43359644
N-(2-cyano-4-fluorophenyl)oxane-3-carboxamide
CID 79953095
N-(2-cyano-4-fluorophenyl)-4-(methylamino)oxolane-3-carboxamide
CID 82016739
(2R)-N-(4-chloro-2-cyanophenyl)oxolane-2-carboxamide
CID 126837214
N-(2-cyano-4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 78839934
N-(2-cyano-4-fluorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 79947681
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
N-(2-cyano-4-fluorophenyl)-4-(propylamino)oxolane-3-carboxamide
CID 82683106
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 62804364
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide
CID 81270841
(2S)-N-(2-cyano-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 82015903
3-amino-N-(2-cyano-4-fluorophenyl)oxolane-3-carboxamide
CID 82016621

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide (CID 79954692) is N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide is N#Cc1cc(F)ccc1NC(=O)C1COCCO1.
What is the InChIKey of N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide?
The InChIKey is NWDBWNDCODYHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c13-9-1-2-10(8(5-9)6-14)15-12(16)11-7-17-3-4-18-11/h1-2,5,11H,3-4,7H2,(H,15,16).
What are the key properties of N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide?
N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide has a molecular weight of 250.23 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 79954692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).