4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine

C24H15F9N2 — CID 91412040

IUPAC4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine
SMILES[H]/N=C(/C/C(=N\c1ccc(-c2cccc(C(F)(F)F)c2)cc1)c1ccccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H15F9N2/c25-22(26,27)16-5-3-4-15(12-16)14-8-10-17(11-9-14)35-20(13-21(34)24(31,32)33)18-6-1-2-7-19(18)23(28,29)30/h1-12,34H,13H2/b34-21-,35-20+
InChIKeyVCVOZEIEGGKOIF-BGICXLIBSA-N
MW502.38 g/mol
LogP8.48
Rot. Bonds5

About 4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine

4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine (PubChem CID 91412040) has the molecular formula C24H15F9N2 and a molecular weight of 502.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine
PubChem CID91412040
Molecular FormulaC24H15F9N2
Molecular Weight502.38 g/mol
Exact Mass502.11
IUPAC Name4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine
SMILES[H]/N=C(/C/C(=N\c1ccc(-c2cccc(C(F)(F)F)c2)cc1)c1ccccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H15F9N2/c25-22(26,27)16-5-3-4-15(12-16)14-8-10-17(11-9-14)35-20(13-21(34)24(31,32)33)18-6-1-2-7-19(18)23(28,29)30/h1-12,34H,13H2/b34-21-,35-20+
InChIKeyVCVOZEIEGGKOIF-BGICXLIBSA-N
XLogP8.48
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.38
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine
CID 91013933
3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide
CID 91579895
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
2-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzoic acid
CID 71086455
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
trihydroxy-[4-[3-(trifluoromethyl)phenyl]phenyl]silane
CID 90174149
2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanol
CID 10683160
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
2-(trifluoromethyl)benzenecarboximidamide
CID 3266509
1-methoxy-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 119024630

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine?
The IUPAC name of 4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine (CID 91412040) is 4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine?
The canonical SMILES for 4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine is [H]/N=C(/C/C(=N\c1ccc(-c2cccc(C(F)(F)F)c2)cc1)c1ccccc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine?
The InChIKey is VCVOZEIEGGKOIF-BGICXLIBSA-N. The full InChI is InChI=1S/C24H15F9N2/c25-22(26,27)16-5-3-4-15(12-16)14-8-10-17(11-9-14)35-20(13-21(34)24(31,32)33)18-6-1-2-7-19(18)23(28,29)30/h1-12,34H,13H2/b34-21-,35-20+.
What are the key properties of 4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine?
4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine has a molecular weight of 502.38 g/mol, XLogP of 8.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine is sourced from PubChem (CID 91412040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).