3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol

C17H18FNOS — CID 62985388

IUPAC3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(c1ccccc1F)N(C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C17H18FNOS/c1-13(16-7-3-4-8-17(16)18)19(2)11-15-10-14(12-21-15)6-5-9-20/h3-4,7-8,10,12-13,20H,9,11H2,1-2H3
InChIKeyAZWRSYRVXUASGD-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.42
Rot. Bonds4

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

3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 62985388) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID62985388
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(c1ccccc1F)N(C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C17H18FNOS/c1-13(16-7-3-4-8-17(16)18)19(2)11-15-10-14(12-21-15)6-5-9-20/h3-4,7-8,10,12-13,20H,9,11H2,1-2H3
InChIKeyAZWRSYRVXUASGD-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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Related Compounds

2-[4-(4-Ethynylbenzyl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol
CID 16189900
1-(4-fluorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 94897962
4-(4-{[3-(2-Hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol
CID 16187846
2-[1-Benzyl-4-(2-thienylmethyl)-2-piperazinyl]ethanol
CID 16192245
N-(tert-butylperoxymethyl)-1-phenyl-N-(thiophen-2-ylmethyl)methanamine
CID 44312355
Ethanol, 2-(ethyl((5-fluorobenzo(b)thien-3-yl)methyl)amino)-, hydrochloride
CID 204558
Ethanol, 2-(((5-fluorobenzo(b)thien-3-yl)methyl)isopropylamino)-, hydrochloride
CID 205148
Ethanol, 2-(tert-butyl((5-fluorobenzo(b)thien-3-yl)methyl)amino)-, hydrochloride
CID 205150
N,N-Diethyl-2-phenyl-1-(thiophen-2-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 3061993
2-[Benzyl(3-thienylmethyl)amino]ethanol
CID 23910978
2-[4-(3,5-Difluorobenzyl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol
CID 45171016
N-[(2-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 75832967

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 62985388) is 3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is CC(c1ccccc1F)N(C)Cc1cc(C#CCO)cs1.
What is the InChIKey of 3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is AZWRSYRVXUASGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-13(16-7-3-4-8-17(16)18)19(2)11-15-10-14(12-21-15)6-5-9-20/h3-4,7-8,10,12-13,20H,9,11H2,1-2H3.
What are the key properties of 3-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[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-[5-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 62985388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).