3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride

C10H13ClFN3O2 — CID 82253267

IUPAC3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCCC(=O)O)c(F)c1
InChIInChI=1S/C10H12FN3O2.ClH/c11-7-5-6(10(12)13)1-2-8(7)14-4-3-9(15)16;/h1-2,5,14H,3-4H2,(H3,12,13)(H,15,16);1H
InChIKeyCBFJVOORONMWNN-UHFFFAOYSA-N
MW261.68 g/mol
LogP1.42
Rot. Bonds5

About 3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride

3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride (PubChem CID 82253267) has the molecular formula C10H13ClFN3O2 and a molecular weight of 261.68 g/mol. Its IUPAC name is 3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride
PubChem CID82253267
Molecular FormulaC10H13ClFN3O2
Molecular Weight261.68 g/mol
Exact Mass261.07
IUPAC Name3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCCC(=O)O)c(F)c1
InChIInChI=1S/C10H12FN3O2.ClH/c11-7-5-6(10(12)13)1-2-8(7)14-4-3-9(15)16;/h1-2,5,14H,3-4H2,(H3,12,13)(H,15,16);1H
InChIKeyCBFJVOORONMWNN-UHFFFAOYSA-N
XLogP1.42
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-carbamoyl-2-fluoroanilino)butanoic acid
CID 43656925
2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid
CID 82253274
4-(cyclopentylamino)-3-fluorobenzenecarboximidamide;hydrochloride
CID 82253246
3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid
CID 115028968
3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
CID 107303235
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-(cyclopropylsulfamoylamino)-3-fluorobenzenecarboximidamide
CID 114813590
3-(5-bromo-2,4-difluoroanilino)propanoic acid
CID 102853464
3-(2-carbamoyl-4-chloroanilino)propanoic acid
CID 62492779
2-[2-fluoro-4-(methylcarbamoyl)anilino]acetic acid
CID 86683687
4-amino-3-(2-phenylethylamino)benzenecarboximidamide;hydrochloride
CID 22125505

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride?
The IUPAC name of 3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride (CID 82253267) is 3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride?
The canonical SMILES for 3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCCC(=O)O)c(F)c1.
What is the InChIKey of 3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride?
The InChIKey is CBFJVOORONMWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2.ClH/c11-7-5-6(10(12)13)1-2-8(7)14-4-3-9(15)16;/h1-2,5,14H,3-4H2,(H3,12,13)(H,15,16);1H.
What are the key properties of 3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride?
3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride has a molecular weight of 261.68 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride is sourced from PubChem (CID 82253267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).