3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid

C14H19FN2O2 — CID 62993477

IUPAC3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCN2CCCC2)c(F)c1
InChIInChI=1S/C14H19FN2O2/c15-12-10-11(14(18)19)4-5-13(12)16-6-3-9-17-7-1-2-8-17/h4-5,10,16H,1-3,6-9H2,(H,18,19)
InChIKeyZELDSYMMPGLECH-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.42
Rot. Bonds6

About 3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid

3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid (PubChem CID 62993477) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid
PubChem CID62993477
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCN2CCCC2)c(F)c1
InChIInChI=1S/C14H19FN2O2/c15-12-10-11(14(18)19)4-5-13(12)16-6-3-9-17-7-1-2-8-17/h4-5,10,16H,1-3,6-9H2,(H,18,19)
InChIKeyZELDSYMMPGLECH-UHFFFAOYSA-N
XLogP2.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 174874628
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111
3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 62711373
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
2-chloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 54960814
4-amino-3-fluoro-N-(3-piperidin-1-ylpropyl)benzamide
CID 62682209
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid
CID 62711868
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279
3-fluoro-4-(2-phenoxyethylamino)benzoic acid
CID 62710818

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid (CID 62993477) is 3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid is O=C(O)c1ccc(NCCCN2CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid?
The InChIKey is ZELDSYMMPGLECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c15-12-10-11(14(18)19)4-5-13(12)16-6-3-9-17-7-1-2-8-17/h4-5,10,16H,1-3,6-9H2,(H,18,19).
What are the key properties of 3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid?
3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid is sourced from PubChem (CID 62993477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).