3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine

C17H16FNOS — CID 63648388

IUPAC3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCSc1ccccc1OCc1ccc(F)cc1C#CCN
InChIInChI=1S/C17H16FNOS/c1-21-17-7-3-2-6-16(17)20-12-14-8-9-15(18)11-13(14)5-4-10-19/h2-3,6-9,11H,10,12,19H2,1H3
InChIKeyPNZHOAQCVCBXRG-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.44
Rot. Bonds4

About 3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine

3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 63648388) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
PubChem CID63648388
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCSc1ccccc1OCc1ccc(F)cc1C#CCN
InChIInChI=1S/C17H16FNOS/c1-21-17-7-3-2-6-16(17)20-12-14-8-9-15(18)11-13(14)5-4-10-19/h2-3,6-9,11H,10,12,19H2,1H3
InChIKeyPNZHOAQCVCBXRG-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.44
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-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 62784135
3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 107170200
3-[5-fluoro-2-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
CID 54970107
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 66226956
3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 63269968
3-[2-[(2,3-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60799612
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801672
3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide
CID 63647473
3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 107051752
[2-methoxy-4-[(2-methylsulfanylphenoxy)methyl]phenyl]methanamine
CID 106786332
3-[2-(butylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 54970167

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine (CID 63648388) is 3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine is CSc1ccccc1OCc1ccc(F)cc1C#CCN.
What is the InChIKey of 3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is PNZHOAQCVCBXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c1-21-17-7-3-2-6-16(17)20-12-14-8-9-15(18)11-13(14)5-4-10-19/h2-3,6-9,11H,10,12,19H2,1H3.
What are the key properties of 3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 301.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63648388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).