2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one

C14H15F2NO2 — CID 167941877

IUPAC2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(O)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C14H15F2NO2/c1-10(15)13(18)17-7-6-14(19,9-17)8-11-2-4-12(16)5-3-11/h2-5,19H,1,6-9H2
InChIKeyINQKBUALVXGGOD-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.81
Rot. Bonds3

About 2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one

2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167941877) has the molecular formula C14H15F2NO2 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167941877
Molecular FormulaC14H15F2NO2
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(O)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C14H15F2NO2/c1-10(15)13(18)17-7-6-14(19,9-17)8-11-2-4-12(16)5-3-11/h2-5,19H,1,6-9H2
InChIKeyINQKBUALVXGGOD-UHFFFAOYSA-N
XLogP1.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 126818993
1-[1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]cyclopropyl]ethanone
CID 131961692
(2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone
CID 146133992
2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid
CID 136552349
4-[(4-fluorophenyl)methyl]-1-propan-2-ylpiperidin-4-ol
CID 60895688
3-[(4-fluorophenyl)methyl]-1-methylazetidin-3-ol
CID 83818582
[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(3-pyridin-4-ylpyrazin-2-yl)methanone
CID 89491755
4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 91084745
1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 136532750
[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 118740283
(4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
CID 72873328
2-cyclopentyl-1-[(3R)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 125015288

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one (CID 167941877) is 2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCC(O)(Cc2ccc(F)cc2)C1.
What is the InChIKey of 2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is INQKBUALVXGGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-10(15)13(18)17-7-6-14(19,9-17)8-11-2-4-12(16)5-3-11/h2-5,19H,1,6-9H2.
What are the key properties of 2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 267.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167941877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).