(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H15FN2O2 — CID 112625110

IUPAC(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1c(F)cccc1C(=O)N1CCC(CO)C1
InChIInChI=1S/C12H15FN2O2/c13-10-3-1-2-9(11(10)14)12(17)15-5-4-8(6-15)7-16/h1-3,8,16H,4-7,14H2
InChIKeyYMMBHQWKRUCMJV-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.86
Rot. Bonds2

About (2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 112625110) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is (2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID112625110
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1c(F)cccc1C(=O)N1CCC(CO)C1
InChIInChI=1S/C12H15FN2O2/c13-10-3-1-2-9(11(10)14)12(17)15-5-4-8(6-15)7-16/h1-3,8,16H,4-7,14H2
InChIKeyYMMBHQWKRUCMJV-UHFFFAOYSA-N
XLogP0.86
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-fluorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 62662648
[3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112628632
(2-amino-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133107
(2-amino-3-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 62650888
4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 115965042
(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 55065222
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 80667822
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
(3-amino-4-fluoro-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 79515305
[2-(ethylamino)-3-fluorophenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62649666
(2-amino-3-chlorophenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 107210913

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 112625110) is (2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is Nc1c(F)cccc1C(=O)N1CCC(CO)C1.
What is the InChIKey of (2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is YMMBHQWKRUCMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c13-10-3-1-2-9(11(10)14)12(17)15-5-4-8(6-15)7-16/h1-3,8,16H,4-7,14H2.
What are the key properties of (2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 238.26 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112625110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).