4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid

C10H12FN3O3 — CID 107796038

IUPAC4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
SMILESNCCNC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H12FN3O3/c11-8-5-6(1-2-7(8)9(15)16)14-10(17)13-4-3-12/h1-2,5H,3-4,12H2,(H,15,16)(H2,13,14,17)
InChIKeyUJDHSVWBDZJPPP-UHFFFAOYSA-N
MW241.22 g/mol
LogP0.60
Rot. Bonds4

About 4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid

4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid (PubChem CID 107796038) has the molecular formula C10H12FN3O3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
PubChem CID107796038
Molecular FormulaC10H12FN3O3
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC Name4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
SMILESNCCNC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H12FN3O3/c11-8-5-6(1-2-7(8)9(15)16)14-10(17)13-4-3-12/h1-2,5H,3-4,12H2,(H,15,16)(H2,13,14,17)
InChIKeyUJDHSVWBDZJPPP-UHFFFAOYSA-N
XLogP0.60
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
CID 62273492
2-fluoro-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 114002321
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid
CID 112746853
2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid
CID 114002257
2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 107796218
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid
CID 107795962
4-[(3-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 107793077
5-[(2-amino-2-oxoethyl)carbamoylamino]-2-fluorobenzoic acid
CID 61187824
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid?
The IUPAC name of 4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid (CID 107796038) is 4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid?
The canonical SMILES for 4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid is NCCNC(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid?
The InChIKey is UJDHSVWBDZJPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O3/c11-8-5-6(1-2-7(8)9(15)16)14-10(17)13-4-3-12/h1-2,5H,3-4,12H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid?
4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid has a molecular weight of 241.22 g/mol, XLogP of 0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 107796038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).