2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide

C12H16FN3O2 — CID 112627711

IUPAC2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(N2CCC(CO)C2)c(F)cc1N
InChIInChI=1S/C12H16FN3O2/c13-9-4-10(14)8(12(15)18)3-11(9)16-2-1-7(5-16)6-17/h3-4,7,17H,1-2,5-6,14H2,(H2,15,18)
InChIKeyLCMRNHMLZVLPGL-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.33
Rot. Bonds3

About 2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide

2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide (PubChem CID 112627711) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide
PubChem CID112627711
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(N2CCC(CO)C2)c(F)cc1N
InChIInChI=1S/C12H16FN3O2/c13-9-4-10(14)8(12(15)18)3-11(9)16-2-1-7(5-16)6-17/h3-4,7,17H,1-2,5-6,14H2,(H2,15,18)
InChIKeyLCMRNHMLZVLPGL-UHFFFAOYSA-N
XLogP0.33
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanol
CID 64868848
2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzamide
CID 102964173
2-amino-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)benzamide
CID 103501374
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide
CID 113336035
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
2-amino-4-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
CID 81219671
[1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol
CID 112624054
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-3-yl]methanol
CID 107258846
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide
CID 107225232
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14072056
2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 114278376
[1-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626287

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide?
The IUPAC name of 2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide (CID 112627711) is 2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide?
The canonical SMILES for 2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide is NC(=O)c1cc(N2CCC(CO)C2)c(F)cc1N.
What is the InChIKey of 2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide?
The InChIKey is LCMRNHMLZVLPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-9-4-10(14)8(12(15)18)3-11(9)16-2-1-7(5-16)6-17/h3-4,7,17H,1-2,5-6,14H2,(H2,15,18).
What are the key properties of 2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide?
2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide has a molecular weight of 253.28 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 112627711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).