N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine

C25H13ClF12N2 — CID 155542761

IUPACN,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine
SMILESFC(F)(F)c1cc(/N=C/C/C(=N\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H13ClF12N2/c26-18-3-1-13(2-4-18)21(40-20-11-16(24(33,34)35)8-17(12-20)25(36,37)38)5-6-39-19-9-14(22(27,28)29)7-15(10-19)23(30,31)32/h1-4,6-12H,5H2/b39-6+,40-21+
InChIKeyRJRVWOJDCZIZBF-VXDAJJBHSA-N
MW604.82 g/mol
LogP10.33
Rot. Bonds5

About N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine

N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine (PubChem CID 155542761) has the molecular formula C25H13ClF12N2 and a molecular weight of 604.82 g/mol. Its IUPAC name is N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine.

Molecular Properties

Compound NameN,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine
PubChem CID155542761
Molecular FormulaC25H13ClF12N2
Molecular Weight604.82 g/mol
Exact Mass604.06
IUPAC NameN,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine
SMILESFC(F)(F)c1cc(/N=C/C/C(=N\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H13ClF12N2/c26-18-3-1-13(2-4-18)21(40-20-11-16(24(33,34)35)8-17(12-20)25(36,37)38)5-6-39-19-9-14(22(27,28)29)7-15(10-19)23(30,31)32/h1-4,6-12H,5H2/b39-6+,40-21+
InChIKeyRJRVWOJDCZIZBF-VXDAJJBHSA-N
XLogP10.33
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 510.33
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,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine?
The IUPAC name of N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine (CID 155542761) is N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine.
What is the SMILES notation for N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine?
The canonical SMILES for N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine is FC(F)(F)c1cc(/N=C/C/C(=N\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine?
The InChIKey is RJRVWOJDCZIZBF-VXDAJJBHSA-N. The full InChI is InChI=1S/C25H13ClF12N2/c26-18-3-1-13(2-4-18)21(40-20-11-16(24(33,34)35)8-17(12-20)25(36,37)38)5-6-39-19-9-14(22(27,28)29)7-15(10-19)23(30,31)32/h1-4,6-12H,5H2/b39-6+,40-21+.
What are the key properties of N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine?
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine has a molecular weight of 604.82 g/mol, XLogP of 10.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorophenyl)propane-1,3-diimine is sourced from PubChem (CID 155542761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).