3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol

C16H21FO3 — CID 106666501

IUPAC3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol
SMILESCOC(C)(C)CCOCc1ccc(C#CCO)cc1F
InChIInChI=1S/C16H21FO3/c1-16(2,19-3)8-10-20-12-14-7-6-13(5-4-9-18)11-15(14)17/h6-7,11,18H,8-10,12H2,1-3H3
InChIKeyWVCMHRIUAXNNTB-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.50
Rot. Bonds6

About 3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol

3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 106666501) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol
PubChem CID106666501
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol
SMILESCOC(C)(C)CCOCc1ccc(C#CCO)cc1F
InChIInChI=1S/C16H21FO3/c1-16(2,19-3)8-10-20-12-14-7-6-13(5-4-9-18)11-15(14)17/h6-7,11,18H,8-10,12H2,1-3H3
InChIKeyWVCMHRIUAXNNTB-UHFFFAOYSA-N
XLogP2.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol
CID 82958874
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541
3-[3-fluoro-4-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284681
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026
3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970210
3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
CID 103404213
3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 107660269
4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide
CID 106665750
3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448594
3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
CID 54969911
4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide
CID 107458332
4-[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]but-3-yn-1-ol
CID 62383213

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol (CID 106666501) is 3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol is COC(C)(C)CCOCc1ccc(C#CCO)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is WVCMHRIUAXNNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-16(2,19-3)8-10-20-12-14-7-6-13(5-4-9-18)11-15(14)17/h6-7,11,18H,8-10,12H2,1-3H3.
What are the key properties of 3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 280.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 106666501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).