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

C12H13FN2OS — CID 106923221

IUPAC1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1coc(Sc2ccc(F)cc2C(C)N)n1
InChIInChI=1S/C12H13FN2OS/c1-7-6-16-12(15-7)17-11-4-3-9(13)5-10(11)8(2)14/h3-6,8H,14H2,1-2H3
InChIKeyGNRBYEGKCBMOTN-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.29
Rot. Bonds3

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

1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 106923221) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID106923221
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1coc(Sc2ccc(F)cc2C(C)N)n1
InChIInChI=1S/C12H13FN2OS/c1-7-6-16-12(15-7)17-11-4-3-9(13)5-10(11)8(2)14/h3-6,8H,14H2,1-2H3
InChIKeyGNRBYEGKCBMOTN-UHFFFAOYSA-N
XLogP3.29
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (CID 106923221) is 1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1coc(Sc2ccc(F)cc2C(C)N)n1.
What is the InChIKey of 1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is GNRBYEGKCBMOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-7-6-16-12(15-7)17-11-4-3-9(13)5-10(11)8(2)14/h3-6,8H,14H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 252.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 106923221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).