[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone

C14H14FNO2 — CID 54921940

IUPAC[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(F)cc1C#CCO)N1CCCC1
InChIInChI=1S/C14H14FNO2/c15-12-5-6-13(11(10-12)4-3-9-17)14(18)16-7-1-2-8-16/h5-6,10,17H,1-2,7-9H2
InChIKeyZMSYTMDSLMPZPR-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.41
Rot. Bonds1

About [4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone

[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 54921940) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is [4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID54921940
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(F)cc1C#CCO)N1CCCC1
InChIInChI=1S/C14H14FNO2/c15-12-5-6-13(11(10-12)4-3-9-17)14(18)16-7-1-2-8-16/h5-6,10,17H,1-2,7-9H2
InChIKeyZMSYTMDSLMPZPR-UHFFFAOYSA-N
XLogP1.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
CID 60822124
azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816592
4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one
CID 64693088
[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62967996
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 54922121
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
CID 60816895
(2,3-dimethylpiperidin-1-yl)-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62124182
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820899
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
(3,5-dimethylpiperidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816432
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
N-cyclobutyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62416791

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone (CID 54921940) is [4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(F)cc1C#CCO)N1CCCC1.
What is the InChIKey of [4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZMSYTMDSLMPZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c15-12-5-6-13(11(10-12)4-3-9-17)14(18)16-7-1-2-8-16/h5-6,10,17H,1-2,7-9H2.
What are the key properties of [4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone?
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 247.27 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 54921940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).