2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide

C12H8FN3O — CID 5117402

IUPAC2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide
SMILESN#CC1(C#N)C(C(N)=O)C1c1ccccc1F
InChIInChI=1S/C12H8FN3O/c13-8-4-2-1-3-7(8)9-10(11(16)17)12(9,5-14)6-15/h1-4,9-10H,(H2,16,17)
InChIKeyYZEQSTKRDVJDLQ-UHFFFAOYSA-N
MW229.21 g/mol
LogP1.06
Rot. Bonds2

About 2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide

2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 5117402) has the molecular formula C12H8FN3O and a molecular weight of 229.21 g/mol. Its IUPAC name is 2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID5117402
Molecular FormulaC12H8FN3O
Molecular Weight229.21 g/mol
Exact Mass229.07
IUPAC Name2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide
SMILESN#CC1(C#N)C(C(N)=O)C1c1ccccc1F
InChIInChI=1S/C12H8FN3O/c13-8-4-2-1-3-7(8)9-10(11(16)17)12(9,5-14)6-15/h1-4,9-10H,(H2,16,17)
InChIKeyYZEQSTKRDVJDLQ-UHFFFAOYSA-N
XLogP1.06
TPSA90.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate
CID 139180407
(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6582789
(2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 1035861
6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanylidene-4,5-dihydro-3H-pyridine-3-carboxamide
CID 75843431
cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile
CID 11371238
6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 4255221
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
(2S,3R,10bS)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 11946707
(2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 26916234
dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151234
(2S,3R)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 11835885
ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 129431406

Frequently Asked Questions

What is the IUPAC name of 2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide (CID 5117402) is 2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide is N#CC1(C#N)C(C(N)=O)C1c1ccccc1F.
What is the InChIKey of 2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is YZEQSTKRDVJDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O/c13-8-4-2-1-3-7(8)9-10(11(16)17)12(9,5-14)6-15/h1-4,9-10H,(H2,16,17).
What are the key properties of 2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide?
2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 229.21 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 5117402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).