1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine

C17H9F6N3S — CID 2739291

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine
SMILESFC(F)(F)c1cc(/C=N/c2ccc(-c3csnn3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6N3S/c18-16(19,20)12-5-10(6-13(7-12)17(21,22)23)8-24-14-3-1-11(2-4-14)15-9-27-26-25-15/h1-9H/b24-8+
InChIKeyIPPPCZSETLWYJJ-KTZMUZOWSA-N
MW401.34 g/mol
LogP5.99
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine

1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine (PubChem CID 2739291) has the molecular formula C17H9F6N3S and a molecular weight of 401.34 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine
PubChem CID2739291
Molecular FormulaC17H9F6N3S
Molecular Weight401.34 g/mol
Exact Mass401.04
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine
SMILESFC(F)(F)c1cc(/C=N/c2ccc(-c3csnn3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6N3S/c18-16(19,20)12-5-10(6-13(7-12)17(21,22)23)8-24-14-3-1-11(2-4-14)15-9-27-26-25-15/h1-9H/b24-8+
InChIKeyIPPPCZSETLWYJJ-KTZMUZOWSA-N
XLogP5.99
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine (CID 2739291) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine is FC(F)(F)c1cc(/C=N/c2ccc(-c3csnn3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine?
The InChIKey is IPPPCZSETLWYJJ-KTZMUZOWSA-N. The full InChI is InChI=1S/C17H9F6N3S/c18-16(19,20)12-5-10(6-13(7-12)17(21,22)23)8-24-14-3-1-11(2-4-14)15-9-27-26-25-15/h1-9H/b24-8+.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine has a molecular weight of 401.34 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]methanimine is sourced from PubChem (CID 2739291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).