3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine

C14H11F2NOS — CID 81268719

IUPAC3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1csc(COc2c(F)cccc2F)c1
InChIInChI=1S/C14H11F2NOS/c15-12-4-1-5-13(16)14(12)18-8-11-7-10(9-19-11)3-2-6-17/h1,4-5,7,9H,6,8,17H2
InChIKeyJPCLCRGVYAGRQJ-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.92
Rot. Bonds3

About 3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine

3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 81268719) has the molecular formula C14H11F2NOS and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID81268719
Molecular FormulaC14H11F2NOS
Molecular Weight279.31 g/mol
Exact Mass279.05
IUPAC Name3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1csc(COc2c(F)cccc2F)c1
InChIInChI=1S/C14H11F2NOS/c15-12-4-1-5-13(16)14(12)18-8-11-7-10(9-19-11)3-2-6-17/h1,4-5,7,9H,6,8,17H2
InChIKeyJPCLCRGVYAGRQJ-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.92
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

3-[5-[(4-fluoro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 62368707
3-(5-fluorothiophen-3-yl)prop-2-yn-1-amine
CID 18915607
3-[3-[(2,3-difluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63037141
3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63036793
3-[5-[[2-(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 55245412
2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79888610
3-[3-[(2-fluorophenyl)methoxymethyl]phenyl]prop-2-yn-1-amine
CID 63934930
2-[3-fluoro-2-(thiophen-2-ylmethoxy)phenyl]ethanamine
CID 112615303
3-fluoro-2-(thiophen-2-ylmethoxy)aniline
CID 104831460
N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 115955214
4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 107709793
3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62197838

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (CID 81268719) is 3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is NCC#Cc1csc(COc2c(F)cccc2F)c1.
What is the InChIKey of 3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is JPCLCRGVYAGRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NOS/c15-12-4-1-5-13(16)14(12)18-8-11-7-10(9-19-11)3-2-6-17/h1,4-5,7,9H,6,8,17H2.
What are the key properties of 3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 279.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 81268719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).