3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline

C12H14FN3OS — CID 43303489

IUPAC3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCC(C)c1noc(CSc2ccc(N)cc2F)n1
InChIInChI=1S/C12H14FN3OS/c1-7(2)12-15-11(17-16-12)6-18-10-4-3-8(14)5-9(10)13/h3-5,7H,6,14H2,1-2H3
InChIKeyMMGAQUVNLMBVJJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.21
Rot. Bonds4

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

3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 43303489) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID43303489
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCC(C)c1noc(CSc2ccc(N)cc2F)n1
InChIInChI=1S/C12H14FN3OS/c1-7(2)12-15-11(17-16-12)6-18-10-4-3-8(14)5-9(10)13/h3-5,7H,6,14H2,1-2H3
InChIKeyMMGAQUVNLMBVJJ-UHFFFAOYSA-N
XLogP3.21
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.21
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 3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 43303489) is 3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is CC(C)c1noc(CSc2ccc(N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is MMGAQUVNLMBVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-7(2)12-15-11(17-16-12)6-18-10-4-3-8(14)5-9(10)13/h3-5,7H,6,14H2,1-2H3.
What are the key properties of 3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 267.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43303489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).