3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol

C17H18FNOS — CID 62985562

IUPAC3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(c1ccccc1F)N(C)Cc1sccc1C#CCO
InChIInChI=1S/C17H18FNOS/c1-13(15-7-3-4-8-16(15)18)19(2)12-17-14(6-5-10-20)9-11-21-17/h3-4,7-9,11,13,20H,10,12H2,1-2H3
InChIKeyKKCUFRYJWVADPP-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.42
Rot. Bonds4

About 3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 62985562) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID62985562
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(c1ccccc1F)N(C)Cc1sccc1C#CCO
InChIInChI=1S/C17H18FNOS/c1-13(15-7-3-4-8-16(15)18)19(2)12-17-14(6-5-10-20)9-11-21-17/h3-4,7-9,11,13,20H,10,12H2,1-2H3
InChIKeyKKCUFRYJWVADPP-UHFFFAOYSA-N
XLogP3.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 62985562) is 3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is CC(c1ccccc1F)N(C)Cc1sccc1C#CCO.
What is the InChIKey of 3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is KKCUFRYJWVADPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-13(15-7-3-4-8-16(15)18)19(2)12-17-14(6-5-10-20)9-11-21-17/h3-4,7-9,11,13,20H,10,12H2,1-2H3.
What are the key properties of 3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 303.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 62985562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).