3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid

C14H19FN2O2 — CID 62711373

IUPAC3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(CN1CCCC1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-10(9-17-6-2-3-7-17)16-13-5-4-11(14(18)19)8-12(13)15/h4-5,8,10,16H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyWBNSZFBJNLVUJP-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.42
Rot. Bonds5

About 3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid

3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid (PubChem CID 62711373) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
PubChem CID62711373
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(CN1CCCC1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-10(9-17-6-2-3-7-17)16-13-5-4-11(14(18)19)8-12(13)15/h4-5,8,10,16H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyWBNSZFBJNLVUJP-UHFFFAOYSA-N
XLogP2.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

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3-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
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2-fluoro-N-(1-piperidin-1-ylpropan-2-yl)-4-(trifluoromethyl)aniline
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3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
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2-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
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3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid
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2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid
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N-(2-fluoro-4-methylphenyl)-2-(1-piperidin-1-ylpropan-2-ylamino)acetamide
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N-(2-fluoro-4-methylphenyl)-2-[[(2R)-1-piperidin-1-ylpropan-2-yl]amino]acetamide
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3-fluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 62710157

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid (CID 62711373) is 3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid is CC(CN1CCCC1)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid?
The InChIKey is WBNSZFBJNLVUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-10(9-17-6-2-3-7-17)16-13-5-4-11(14(18)19)8-12(13)15/h4-5,8,10,16H,2-3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid?
3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 62711373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).