1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine

C17H9ClF9N — CID 86614963

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine
SMILESFC(F)(F)c1cc(/C=N/Cc2cc(C(F)(F)F)ccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9ClF9N/c18-14-2-1-11(15(19,20)21)5-10(14)8-28-7-9-3-12(16(22,23)24)6-13(4-9)17(25,26)27/h1-7H,8H2/b28-7+
InChIKeyGRYJUZPHTHTKJN-WBSLIQCRSA-N
MW433.70 g/mol
LogP7.02
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine

1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine (PubChem CID 86614963) has the molecular formula C17H9ClF9N and a molecular weight of 433.70 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine
PubChem CID86614963
Molecular FormulaC17H9ClF9N
Molecular Weight433.70 g/mol
Exact Mass433.03
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine
SMILESFC(F)(F)c1cc(/C=N/Cc2cc(C(F)(F)F)ccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9ClF9N/c18-14-2-1-11(15(19,20)21)5-10(14)8-28-7-9-3-12(16(22,23)24)6-13(4-9)17(25,26)27/h1-7H,8H2/b28-7+
InChIKeyGRYJUZPHTHTKJN-WBSLIQCRSA-N
XLogP7.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.70
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine (CID 86614963) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine is FC(F)(F)c1cc(/C=N/Cc2cc(C(F)(F)F)ccc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine?
The InChIKey is GRYJUZPHTHTKJN-WBSLIQCRSA-N. The full InChI is InChI=1S/C17H9ClF9N/c18-14-2-1-11(15(19,20)21)5-10(14)8-28-7-9-3-12(16(22,23)24)6-13(4-9)17(25,26)27/h1-7H,8H2/b28-7+.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine has a molecular weight of 433.70 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanimine is sourced from PubChem (CID 86614963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).