3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol

C18H24FNO — CID 104691429

IUPAC3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
SMILESCCC1CCCCCN1Cc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C18H24FNO/c1-2-17-8-4-3-5-11-20(17)14-15-9-10-18(19)16(13-15)7-6-12-21/h9-10,13,17,21H,2-5,8,11-12,14H2,1H3
InChIKeyBMZJLBUQQOEZSM-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.32
Rot. Bonds3

About 3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol

3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol (PubChem CID 104691429) has the molecular formula C18H24FNO and a molecular weight of 289.39 g/mol. Its IUPAC name is 3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
PubChem CID104691429
Molecular FormulaC18H24FNO
Molecular Weight289.39 g/mol
Exact Mass289.18
IUPAC Name3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
SMILESCCC1CCCCCN1Cc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C18H24FNO/c1-2-17-8-4-3-5-11-20(17)14-15-9-10-18(19)16(13-15)7-6-12-21/h9-10,13,17,21H,2-5,8,11-12,14H2,1H3
InChIKeyBMZJLBUQQOEZSM-UHFFFAOYSA-N
XLogP3.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.32
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-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline
CID 113441589
3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969684
4-[(2-ethylpiperidin-1-yl)methyl]-2-fluoroaniline
CID 63188722
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methanol
CID 83794056
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 115966719
8-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63768752
3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 114596190
2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile
CID 107887854
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54969749
3-[3-fluoro-5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710004
3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 62383927

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol (CID 104691429) is 3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol is CCC1CCCCCN1Cc1ccc(F)c(C#CCO)c1.
What is the InChIKey of 3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is BMZJLBUQQOEZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO/c1-2-17-8-4-3-5-11-20(17)14-15-9-10-18(19)16(13-15)7-6-12-21/h9-10,13,17,21H,2-5,8,11-12,14H2,1H3.
What are the key properties of 3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol?
3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 289.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 104691429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).