2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline

C11H10F2N2OS — CID 106921729

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline
SMILESCc1nc(Sc2c(N)ccc(F)c2F)oc1C
InChIInChI=1S/C11H10F2N2OS/c1-5-6(2)16-11(15-5)17-10-8(14)4-3-7(12)9(10)13/h3-4H,14H2,1-2H3
InChIKeyTVGCLCAEQSEOGB-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.30
Rot. Bonds2

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline (PubChem CID 106921729) has the molecular formula C11H10F2N2OS and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline
PubChem CID106921729
Molecular FormulaC11H10F2N2OS
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline
SMILESCc1nc(Sc2c(N)ccc(F)c2F)oc1C
InChIInChI=1S/C11H10F2N2OS/c1-5-6(2)16-11(15-5)17-10-8(14)4-3-7(12)9(10)13/h3-4H,14H2,1-2H3
InChIKeyTVGCLCAEQSEOGB-UHFFFAOYSA-N
XLogP3.30
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline (CID 106921729) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline is Cc1nc(Sc2c(N)ccc(F)c2F)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline?
The InChIKey is TVGCLCAEQSEOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2OS/c1-5-6(2)16-11(15-5)17-10-8(14)4-3-7(12)9(10)13/h3-4H,14H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline has a molecular weight of 256.28 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,4-difluoroaniline is sourced from PubChem (CID 106921729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).