[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone

C16H18FNO2 — CID 60974766

IUPAC[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C16H18FNO2/c1-12-5-4-9-18(12)16(20)14-8-7-13(11-15(14)17)6-2-3-10-19/h7-8,11-12,19H,3-5,9-10H2,1H3
InChIKeyVMAXOJBFODHZAC-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.18
Rot. Bonds2

About [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone

[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 60974766) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
PubChem CID60974766
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C16H18FNO2/c1-12-5-4-9-18(12)16(20)14-8-7-13(11-15(14)17)6-2-3-10-19/h7-8,11-12,19H,3-5,9-10H2,1H3
InChIKeyVMAXOJBFODHZAC-UHFFFAOYSA-N
XLogP2.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.18
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-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882876
[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882900
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 60815500
(2,6-dimethylpiperidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816431
(2,4-difluorophenyl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 2347956
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 65310871
(2-fluoro-4-methoxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 103709651
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
CID 60821735
2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60816903
N-(cyclobutylmethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 62855704
(2,3-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62124180
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
CID 60816110

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone (CID 60974766) is [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1ccc(C#CCCO)cc1F.
What is the InChIKey of [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is VMAXOJBFODHZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-12-5-4-9-18(12)16(20)14-8-7-13(11-15(14)17)6-2-3-10-19/h7-8,11-12,19H,3-5,9-10H2,1H3.
What are the key properties of [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 275.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 60974766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).