[3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H17FN2O2 — CID 112628632

IUPAC[3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCNc1c(F)cccc1C(=O)N1CCC(CO)C1
InChIInChI=1S/C13H17FN2O2/c1-15-12-10(3-2-4-11(12)14)13(18)16-6-5-9(7-16)8-17/h2-4,9,15,17H,5-8H2,1H3
InChIKeySRAOVZZAEHDJKU-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.32
Rot. Bonds3

About [3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 112628632) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is [3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID112628632
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name[3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCNc1c(F)cccc1C(=O)N1CCC(CO)C1
InChIInChI=1S/C13H17FN2O2/c1-15-12-10(3-2-4-11(12)14)13(18)16-6-5-9(7-16)8-17/h2-4,9,15,17H,5-8H2,1H3
InChIKeySRAOVZZAEHDJKU-UHFFFAOYSA-N
XLogP1.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(ethylamino)-3-fluorophenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62649666
(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112625110
[3-fluoro-2-(methylamino)phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 62649265
[4-(dimethylamino)piperidin-1-yl]-[3-fluoro-2-(methylamino)phenyl]methanone
CID 62660653
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 55065222
[3-fluoro-2-(methylamino)-4-pyridinyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 105387211
4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 115965042
(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
[3-(dimethylamino)pyrrolidin-1-yl]-[2-(ethylamino)-3-fluorophenyl]methanone
CID 63174935
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 80667822
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-fluoro-2-(methylamino)phenyl]methanone
CID 81475543

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 112628632) is [3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is CNc1c(F)cccc1C(=O)N1CCC(CO)C1.
What is the InChIKey of [3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SRAOVZZAEHDJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-15-12-10(3-2-4-11(12)14)13(18)16-6-5-9(7-16)8-17/h2-4,9,15,17H,5-8H2,1H3.
What are the key properties of [3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 252.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112628632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).