3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

C13H14FNO — CID 73010756

IUPAC3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccc(F)c1)N1CCCC1
InChIInChI=1S/C13H14FNO/c14-12-5-3-4-11(10-12)6-7-13(16)15-8-1-2-9-15/h3-7,10H,1-2,8-9H2
InChIKeyXHFUONVELKEIML-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.46
Rot. Bonds2

About 3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 73010756) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID73010756
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccc(F)c1)N1CCCC1
InChIInChI=1S/C13H14FNO/c14-12-5-3-4-11(10-12)6-7-13(16)15-8-1-2-9-15/h3-7,10H,1-2,8-9H2
InChIKeyXHFUONVELKEIML-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034563
4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976459
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338
(E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022684
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941410

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 73010756) is 3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(C=Cc1cccc(F)c1)N1CCCC1.
What is the InChIKey of 3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is XHFUONVELKEIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c14-12-5-3-4-11(10-12)6-7-13(16)15-8-1-2-9-15/h3-7,10H,1-2,8-9H2.
What are the key properties of 3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 219.26 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 73010756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).