N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine

C13H7F6NS — CID 2358299

IUPACN-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine
SMILESFC(F)(F)c1ccc(/N=C/c2ccsc2)cc1C(F)(F)F
InChIInChI=1S/C13H7F6NS/c14-12(15,16)10-2-1-9(5-11(10)13(17,18)19)20-6-8-3-4-21-7-8/h1-7H/b20-6+
InChIKeyCQRAWPFEOPPMLR-CGOBSMCZSA-N
MW323.26 g/mol
LogP5.54
Rot. Bonds2

About N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine

N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine (PubChem CID 2358299) has the molecular formula C13H7F6NS and a molecular weight of 323.26 g/mol. Its IUPAC name is N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine.

Molecular Properties

Compound NameN-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine
PubChem CID2358299
Molecular FormulaC13H7F6NS
Molecular Weight323.26 g/mol
Exact Mass323.02
IUPAC NameN-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine
SMILESFC(F)(F)c1ccc(/N=C/c2ccsc2)cc1C(F)(F)F
InChIInChI=1S/C13H7F6NS/c14-12(15,16)10-2-1-9(5-11(10)13(17,18)19)20-6-8-3-4-21-7-8/h1-7H/b20-6+
InChIKeyCQRAWPFEOPPMLR-CGOBSMCZSA-N
XLogP5.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.26
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine?
The IUPAC name of N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine (CID 2358299) is N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine.
What is the SMILES notation for N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine?
The canonical SMILES for N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine is FC(F)(F)c1ccc(/N=C/c2ccsc2)cc1C(F)(F)F.
What is the InChIKey of N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine?
The InChIKey is CQRAWPFEOPPMLR-CGOBSMCZSA-N. The full InChI is InChI=1S/C13H7F6NS/c14-12(15,16)10-2-1-9(5-11(10)13(17,18)19)20-6-8-3-4-21-7-8/h1-7H/b20-6+.
What are the key properties of N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine?
N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine has a molecular weight of 323.26 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis(trifluoromethyl)phenyl]-1-thiophen-3-ylmethanimine is sourced from PubChem (CID 2358299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).