4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline

C12H13FN2O2S — CID 79149083

IUPAC4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline
SMILESCOCc1cc(CSc2cc(F)ccc2N)no1
InChIInChI=1S/C12H13FN2O2S/c1-16-6-10-5-9(15-17-10)7-18-12-4-8(13)2-3-11(12)14/h2-5H,6-7,14H2,1H3
InChIKeySCFNRQNDNUHTLZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.83
Rot. Bonds5

About 4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline

4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline (PubChem CID 79149083) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline
PubChem CID79149083
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline
SMILESCOCc1cc(CSc2cc(F)ccc2N)no1
InChIInChI=1S/C12H13FN2O2S/c1-16-6-10-5-9(15-17-10)7-18-12-4-8(13)2-3-11(12)14/h2-5H,6-7,14H2,1H3
InChIKeySCFNRQNDNUHTLZ-UHFFFAOYSA-N
XLogP2.83
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline?
The IUPAC name of 4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline (CID 79149083) is 4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline.
What is the SMILES notation for 4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline?
The canonical SMILES for 4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline is COCc1cc(CSc2cc(F)ccc2N)no1.
What is the InChIKey of 4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline?
The InChIKey is SCFNRQNDNUHTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-16-6-10-5-9(15-17-10)7-18-12-4-8(13)2-3-11(12)14/h2-5H,6-7,14H2,1H3.
What are the key properties of 4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline?
4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline has a molecular weight of 268.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]aniline is sourced from PubChem (CID 79149083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).