2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine

C12H13FN2OS — CID 106927104

IUPAC2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1coc(Sc2cc(F)cc(CCN)c2)n1
InChIInChI=1S/C12H13FN2OS/c1-8-7-16-12(15-8)17-11-5-9(2-3-14)4-10(13)6-11/h4-7H,2-3,14H2,1H3
InChIKeyMCDUAFSROOXJLL-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.77
Rot. Bonds4

About 2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine

2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 106927104) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID106927104
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1coc(Sc2cc(F)cc(CCN)c2)n1
InChIInChI=1S/C12H13FN2OS/c1-8-7-16-12(15-8)17-11-5-9(2-3-14)4-10(13)6-11/h4-7H,2-3,14H2,1H3
InChIKeyMCDUAFSROOXJLL-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (CID 106927104) is 2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1coc(Sc2cc(F)cc(CCN)c2)n1.
What is the InChIKey of 2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is MCDUAFSROOXJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-8-7-16-12(15-8)17-11-5-9(2-3-14)4-10(13)6-11/h4-7H,2-3,14H2,1H3.
What are the key properties of 2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 252.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 106927104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).