[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine

C12H13FN2OS — CID 106923862

IUPAC[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine
SMILESCc1coc(SCc2cc(CN)ccc2F)n1
InChIInChI=1S/C12H13FN2OS/c1-8-6-16-12(15-8)17-7-10-4-9(5-14)2-3-11(10)13/h2-4,6H,5,7,14H2,1H3
InChIKeyMSGFYFAONXRSSS-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.87
Rot. Bonds4

About [4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine

[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine (PubChem CID 106923862) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is [4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine
PubChem CID106923862
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine
SMILESCc1coc(SCc2cc(CN)ccc2F)n1
InChIInChI=1S/C12H13FN2OS/c1-8-6-16-12(15-8)17-7-10-4-9(5-14)2-3-11(10)13/h2-4,6H,5,7,14H2,1H3
InChIKeyMSGFYFAONXRSSS-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine?
The IUPAC name of [4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine (CID 106923862) is [4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine.
What is the SMILES notation for [4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine?
The canonical SMILES for [4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine is Cc1coc(SCc2cc(CN)ccc2F)n1.
What is the InChIKey of [4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine?
The InChIKey is MSGFYFAONXRSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-8-6-16-12(15-8)17-7-10-4-9(5-14)2-3-11(10)13/h2-4,6H,5,7,14H2,1H3.
What are the key properties of [4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine?
[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine has a molecular weight of 252.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methanamine is sourced from PubChem (CID 106923862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).