3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol

C16H21FO2 — CID 103284667

IUPAC3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
SMILESCCCC(C)COCc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C16H21FO2/c1-3-5-13(2)11-19-12-14-7-8-16(17)15(10-14)6-4-9-18/h7-8,10,13,18H,3,5,9,11-12H2,1-2H3
InChIKeyHDTLHSIFTIBHPL-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.12
Rot. Bonds6

About 3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol

3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol (PubChem CID 103284667) has the molecular formula C16H21FO2 and a molecular weight of 264.34 g/mol. Its IUPAC name is 3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
PubChem CID103284667
Molecular FormulaC16H21FO2
Molecular Weight264.34 g/mol
Exact Mass264.15
IUPAC Name3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
SMILESCCCC(C)COCc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C16H21FO2/c1-3-5-13(2)11-19-12-14-7-8-16(17)15(10-14)6-4-9-18/h7-8,10,13,18H,3,5,9,11-12H2,1-2H3
InChIKeyHDTLHSIFTIBHPL-UHFFFAOYSA-N
XLogP3.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.12
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

3-[3-fluoro-4-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284681
4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol
CID 82006210
3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 54974432
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol
CID 104553979
3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 62383927
3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 79483023
3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284677
3-[5-(cyclobutyloxymethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 62141595
3-[2-fluoro-5-(2-propoxyethoxymethyl)phenyl]prop-2-yn-1-amine
CID 63684755
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpentanamide
CID 104780537
3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 115966719
1-iodo-4-(2-methylpentoxymethyl)benzene
CID 103284629

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol (CID 103284667) is 3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol is CCCC(C)COCc1ccc(F)c(C#CCO)c1.
What is the InChIKey of 3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is HDTLHSIFTIBHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2/c1-3-5-13(2)11-19-12-14-7-8-16(17)15(10-14)6-4-9-18/h7-8,10,13,18H,3,5,9,11-12H2,1-2H3.
What are the key properties of 3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol?
3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 264.34 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 103284667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).