4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol

C16H20FNO — CID 79710148

IUPAC4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCC1CCCN1Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H20FNO/c1-13-5-4-7-18(13)12-15-9-14(6-2-3-8-19)10-16(17)11-15/h9-11,13,19H,3-5,7-8,12H2,1H3
InChIKeyVIBRYTZDGAXQJU-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.54
Rot. Bonds3

About 4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol

4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol (PubChem CID 79710148) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
PubChem CID79710148
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCC1CCCN1Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H20FNO/c1-13-5-4-7-18(13)12-15-9-14(6-2-3-8-19)10-16(17)11-15/h9-11,13,19H,3-5,7-8,12H2,1H3
InChIKeyVIBRYTZDGAXQJU-UHFFFAOYSA-N
XLogP2.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.54
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

4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79699204
3-[3-[(2,5-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79709955
3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710004
1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one
CID 79710175
3-[3-fluoro-5-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 83044304
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 79698660
4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79698102
3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79704277
[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 79710639
3-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 79710905
4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79710151
4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79699980

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol (CID 79710148) is 4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol is CC1CCCN1Cc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The InChIKey is VIBRYTZDGAXQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-13-5-4-7-18(13)12-15-9-14(6-2-3-8-19)10-16(17)11-15/h9-11,13,19H,3-5,7-8,12H2,1H3.
What are the key properties of 4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol has a molecular weight of 261.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 79710148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).