4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid

C10H10F2N2O3 — CID 79837698

IUPAC4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
SMILESNC(=O)CCNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C10H10F2N2O3/c11-8-5(10(16)17)1-2-6(9(8)12)14-4-3-7(13)15/h1-2,14H,3-4H2,(H2,13,15)(H,16,17)
InChIKeyVRGFALKZFGQAKS-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.95
Rot. Bonds5

About 4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid

4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid (PubChem CID 79837698) has the molecular formula C10H10F2N2O3 and a molecular weight of 244.20 g/mol. Its IUPAC name is 4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
PubChem CID79837698
Molecular FormulaC10H10F2N2O3
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
SMILESNC(=O)CCNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C10H10F2N2O3/c11-8-5(10(16)17)1-2-6(9(8)12)14-4-3-7(13)15/h1-2,14H,3-4H2,(H2,13,15)(H,16,17)
InChIKeyVRGFALKZFGQAKS-UHFFFAOYSA-N
XLogP0.95
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106431100
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
CID 79837707
4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid
CID 81093298
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
CID 79840391
2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307607
2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid
CID 104500261
2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
CID 82944096
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid (CID 79837698) is 4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid is NC(=O)CCNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid?
The InChIKey is VRGFALKZFGQAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O3/c11-8-5(10(16)17)1-2-6(9(8)12)14-4-3-7(13)15/h1-2,14H,3-4H2,(H2,13,15)(H,16,17).
What are the key properties of 4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid?
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid has a molecular weight of 244.20 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79837698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).