2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine

C12H13FN2OS — CID 106921967

IUPAC2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
SMILESCc1coc(SC(CN)c2cccc(F)c2)n1
InChIInChI=1S/C12H13FN2OS/c1-8-7-16-12(15-8)17-11(6-14)9-3-2-4-10(13)5-9/h2-5,7,11H,6,14H2,1H3
InChIKeyXMWJCRIFCFCMEY-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.91
Rot. Bonds4

About 2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine

2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine (PubChem CID 106921967) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
PubChem CID106921967
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
SMILESCc1coc(SC(CN)c2cccc(F)c2)n1
InChIInChI=1S/C12H13FN2OS/c1-8-7-16-12(15-8)17-11(6-14)9-3-2-4-10(13)5-9/h2-5,7,11H,6,14H2,1H3
InChIKeyXMWJCRIFCFCMEY-UHFFFAOYSA-N
XLogP2.91
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of 2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine (CID 106921967) is 2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for 2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for 2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine is Cc1coc(SC(CN)c2cccc(F)c2)n1.
What is the InChIKey of 2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine?
The InChIKey is XMWJCRIFCFCMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-8-7-16-12(15-8)17-11(6-14)9-3-2-4-10(13)5-9/h2-5,7,11H,6,14H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine?
2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine has a molecular weight of 252.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 106921967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).