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

C14H11F2NOS — CID 63036793

IUPAC3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(COc2cccc(F)c2F)s1
InChIInChI=1S/C14H11F2NOS/c15-12-4-1-5-13(14(12)16)18-9-11-7-6-10(19-11)3-2-8-17/h1,4-7H,8-9,17H2
InChIKeyFERIEFUCCWRJSZ-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.92
Rot. Bonds3

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

3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine (PubChem CID 63036793) has the molecular formula C14H11F2NOS and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
PubChem CID63036793
Molecular FormulaC14H11F2NOS
Molecular Weight279.31 g/mol
Exact Mass279.05
IUPAC Name3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(COc2cccc(F)c2F)s1
InChIInChI=1S/C14H11F2NOS/c15-12-4-1-5-13(14(12)16)18-9-11-7-6-10(19-11)3-2-8-17/h1,4-7H,8-9,17H2
InChIKeyFERIEFUCCWRJSZ-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-[3-[(2,3-difluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63037141
3-[2-[(2,3-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60799612
3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 81496197
2-[4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]phenyl]ethanol
CID 107709786
3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 65431872
4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile
CID 65472708
[5-[(2,3-difluorophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79765837
3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 66275053
2-(2,3-difluorophenoxy)ethanamine
CID 63036211
3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 82787654
1-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methoxy]-2,3-difluorobenzene
CID 174920306
3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 81268719

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine (CID 63036793) is 3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine is NCC#Cc1ccc(COc2cccc(F)c2F)s1.
What is the InChIKey of 3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The InChIKey is FERIEFUCCWRJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NOS/c15-12-4-1-5-13(14(12)16)18-9-11-7-6-10(19-11)3-2-8-17/h1,4-7H,8-9,17H2.
What are the key properties of 3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-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-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 63036793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).