2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid

C13H13FN2O2 — CID 114065219

IUPAC2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid
SMILESN#CCCN(c1cccc(F)c1C(=O)O)C1CC1
InChIInChI=1S/C13H13FN2O2/c14-10-3-1-4-11(12(10)13(17)18)16(8-2-7-15)9-5-6-9/h1,3-4,9H,2,5-6,8H2,(H,17,18)
InChIKeyYFLUVLCYWIYQKT-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.41
Rot. Bonds5

About 2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid

2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid (PubChem CID 114065219) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid
PubChem CID114065219
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid
SMILESN#CCCN(c1cccc(F)c1C(=O)O)C1CC1
InChIInChI=1S/C13H13FN2O2/c14-10-3-1-4-11(12(10)13(17)18)16(8-2-7-15)9-5-6-9/h1,3-4,9H,2,5-6,8H2,(H,17,18)
InChIKeyYFLUVLCYWIYQKT-UHFFFAOYSA-N
XLogP2.41
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-carbamoyl-N-cyclopropyl-3-fluoroanilino)propanoic acid
CID 79513281
2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide
CID 113332800
2-fluoro-6-[methyl-(4-methylcyclohexyl)amino]benzoic acid
CID 79511856
3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile
CID 54997247
3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile
CID 78940577
(E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid
CID 114858348
3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile
CID 113358991
2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid
CID 114034417
ethyl 2-(2-cyano-N-cyclopropyl-3-fluoroanilino)acetate
CID 62005740
4-[2-cyanoethyl(cyclopropyl)amino]-6-methylpyridine-3-carboxylic acid
CID 81244340
2-[(1-ethylpiperidin-4-yl)-methylamino]-6-fluorobenzoic acid
CID 79512417
3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile
CID 54997790

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid (CID 114065219) is 2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid is N#CCCN(c1cccc(F)c1C(=O)O)C1CC1.
What is the InChIKey of 2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid?
The InChIKey is YFLUVLCYWIYQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-10-3-1-4-11(12(10)13(17)18)16(8-2-7-15)9-5-6-9/h1,3-4,9H,2,5-6,8H2,(H,17,18).
What are the key properties of 2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid?
2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid is sourced from PubChem (CID 114065219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).