3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid

C12H12FN3O3 — CID 61183665

IUPAC3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
SMILESCN(CCC#N)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H12FN3O3/c1-16(6-2-5-14)12(19)15-10-7-8(11(17)18)3-4-9(10)13/h3-4,7H,2,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyLFTAQQKBXHYOJE-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.90
Rot. Bonds4

About 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid

3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid (PubChem CID 61183665) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
PubChem CID61183665
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
SMILESCN(CCC#N)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H12FN3O3/c1-16(6-2-5-14)12(19)15-10-7-8(11(17)18)3-4-9(10)13/h3-4,7H,2,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyLFTAQQKBXHYOJE-UHFFFAOYSA-N
XLogP1.90
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61198056
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194
4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63859708
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426143
1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 3779878
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107814077

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid (CID 61183665) is 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid is CN(CCC#N)C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid?
The InChIKey is LFTAQQKBXHYOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-16(6-2-5-14)12(19)15-10-7-8(11(17)18)3-4-9(10)13/h3-4,7H,2,6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid?
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid has a molecular weight of 265.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 61183665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).