3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine

C15H14FNOS — CID 79706371

IUPAC3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(CSCc2ccco2)c1
InChIInChI=1S/C15H14FNOS/c16-14-8-12(3-1-5-17)7-13(9-14)10-19-11-15-4-2-6-18-15/h2,4,6-9H,5,10-11,17H2
InChIKeyMVOIWWXWPGOPIE-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.16
Rot. Bonds4

About 3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine

3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 79706371) has the molecular formula C15H14FNOS and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID79706371
Molecular FormulaC15H14FNOS
Molecular Weight275.35 g/mol
Exact Mass275.08
IUPAC Name3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(CSCc2ccco2)c1
InChIInChI=1S/C15H14FNOS/c16-14-8-12(3-1-5-17)7-13(9-14)10-19-11-15-4-2-6-18-15/h2,4,6-9H,5,10-11,17H2
InChIKeyMVOIWWXWPGOPIE-UHFFFAOYSA-N
XLogP3.16
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.16
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-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine (CID 79706371) is 3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)cc(CSCc2ccco2)c1.
What is the InChIKey of 3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is MVOIWWXWPGOPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS/c16-14-8-12(3-1-5-17)7-13(9-14)10-19-11-15-4-2-6-18-15/h2,4,6-9H,5,10-11,17H2.
What are the key properties of 3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 275.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(furan-2-ylmethylsulfanylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79706371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).