4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol

C17H22FNO2 — CID 64597871

IUPAC4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESCOCC1CCN(Cc2ccc(C#CCCO)cc2F)C1
InChIInChI=1S/C17H22FNO2/c1-21-13-15-7-8-19(11-15)12-16-6-5-14(10-17(16)18)4-2-3-9-20/h5-6,10,15,20H,3,7-9,11-13H2,1H3
InChIKeyIQUXAMGVMMEFLS-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.03
Rot. Bonds5

About 4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol

4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol (PubChem CID 64597871) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
PubChem CID64597871
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESCOCC1CCN(Cc2ccc(C#CCCO)cc2F)C1
InChIInChI=1S/C17H22FNO2/c1-21-13-15-7-8-19(11-15)12-16-6-5-14(10-17(16)18)4-2-3-9-20/h5-6,10,15,20H,3,7-9,11-13H2,1H3
InChIKeyIQUXAMGVMMEFLS-UHFFFAOYSA-N
XLogP2.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-amine
CID 106588437
4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 64597866
4-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 63971977
[5-fluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methanamine
CID 64570029
4-[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]but-3-yn-1-ol
CID 62383213
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 55131365
3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 106588441
3-[3-fluoro-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 102789146
3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 65282605
4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 102964582
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
N-[[4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]cyclopropanamine
CID 107455188

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol (CID 64597871) is 4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol is COCC1CCN(Cc2ccc(C#CCCO)cc2F)C1.
What is the InChIKey of 4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is IQUXAMGVMMEFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-21-13-15-7-8-19(11-15)12-16-6-5-14(10-17(16)18)4-2-3-9-20/h5-6,10,15,20H,3,7-9,11-13H2,1H3.
What are the key properties of 4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 291.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 64597871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).