3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline

C9H7F2N3S — CID 43663900

IUPAC3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline
SMILESFc1ccc(NCc2csnn2)cc1F
InChIInChI=1S/C9H7F2N3S/c10-8-2-1-6(3-9(8)11)12-4-7-5-15-14-13-7/h1-3,5,12H,4H2
InChIKeyRNIYJLKWATYGIV-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.43
Rot. Bonds3

About 3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline

3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline (PubChem CID 43663900) has the molecular formula C9H7F2N3S and a molecular weight of 227.24 g/mol. Its IUPAC name is 3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline
PubChem CID43663900
Molecular FormulaC9H7F2N3S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline
SMILESFc1ccc(NCc2csnn2)cc1F
InChIInChI=1S/C9H7F2N3S/c10-8-2-1-6(3-9(8)11)12-4-7-5-15-14-13-7/h1-3,5,12H,4H2
InChIKeyRNIYJLKWATYGIV-UHFFFAOYSA-N
XLogP2.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline?
The IUPAC name of 3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline (CID 43663900) is 3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline.
What is the SMILES notation for 3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline?
The canonical SMILES for 3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline is Fc1ccc(NCc2csnn2)cc1F.
What is the InChIKey of 3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline?
The InChIKey is RNIYJLKWATYGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3S/c10-8-2-1-6(3-9(8)11)12-4-7-5-15-14-13-7/h1-3,5,12H,4H2.
What are the key properties of 3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline?
3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline has a molecular weight of 227.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-(thiadiazol-4-ylmethyl)aniline is sourced from PubChem (CID 43663900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).