2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline

C9H6F3N3S — CID 43663856

IUPAC2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline
SMILESFc1ccc(NCc2csnn2)c(F)c1F
InChIInChI=1S/C9H6F3N3S/c10-6-1-2-7(9(12)8(6)11)13-3-5-4-16-15-14-5/h1-2,4,13H,3H2
InChIKeyXRWJCJLIHSKWIC-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.57
Rot. Bonds3

About 2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline

2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline (PubChem CID 43663856) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline
PubChem CID43663856
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline
SMILESFc1ccc(NCc2csnn2)c(F)c1F
InChIInChI=1S/C9H6F3N3S/c10-6-1-2-7(9(12)8(6)11)13-3-5-4-16-15-14-5/h1-2,4,13H,3H2
InChIKeyXRWJCJLIHSKWIC-UHFFFAOYSA-N
XLogP2.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline?
The IUPAC name of 2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline (CID 43663856) is 2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline.
What is the SMILES notation for 2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline?
The canonical SMILES for 2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline is Fc1ccc(NCc2csnn2)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline?
The InChIKey is XRWJCJLIHSKWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c10-6-1-2-7(9(12)8(6)11)13-3-5-4-16-15-14-5/h1-2,4,13H,3H2.
What are the key properties of 2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline?
2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline has a molecular weight of 245.23 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline is sourced from PubChem (CID 43663856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).