2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine

C34H34F2N2 — CID 139240467

IUPAC2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(C)cc(F)cc1C(C)c1ccccc1)/C(C)=N/c1c(C)cc(F)cc1C(C)c1ccccc1
InChIInChI=1S/C34H34F2N2/c1-21-17-29(35)19-31(23(3)27-13-9-7-10-14-27)33(21)37-25(5)26(6)38-34-22(2)18-30(36)20-32(34)24(4)28-15-11-8-12-16-28/h7-20,23-24H,1-6H3/b37-25+,38-26+
InChIKeyVQSVRGJVYXRVGE-USKKBRKXSA-N
MW508.66 g/mol
LogP9.77
Rot. Bonds7

About 2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine

2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine (PubChem CID 139240467) has the molecular formula C34H34F2N2 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine
PubChem CID139240467
Molecular FormulaC34H34F2N2
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC Name2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(C)cc(F)cc1C(C)c1ccccc1)/C(C)=N/c1c(C)cc(F)cc1C(C)c1ccccc1
InChIInChI=1S/C34H34F2N2/c1-21-17-29(35)19-31(23(3)27-13-9-7-10-14-27)33(21)37-25(5)26(6)38-34-22(2)18-30(36)20-32(34)24(4)28-15-11-8-12-16-28/h7-20,23-24H,1-6H3/b37-25+,38-26+
InChIKeyVQSVRGJVYXRVGE-USKKBRKXSA-N
XLogP9.77
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine (CID 139240467) is 2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine is CC(=N\c1c(C)cc(F)cc1C(C)c1ccccc1)/C(C)=N/c1c(C)cc(F)cc1C(C)c1ccccc1.
What is the InChIKey of 2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine?
The InChIKey is VQSVRGJVYXRVGE-USKKBRKXSA-N. The full InChI is InChI=1S/C34H34F2N2/c1-21-17-29(35)19-31(23(3)27-13-9-7-10-14-27)33(21)37-25(5)26(6)38-34-22(2)18-30(36)20-32(34)24(4)28-15-11-8-12-16-28/h7-20,23-24H,1-6H3/b37-25+,38-26+.
What are the key properties of 2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine?
2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine has a molecular weight of 508.66 g/mol, XLogP of 9.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[4-fluoro-2-methyl-6-(1-phenylethyl)phenyl]butane-2,3-diimine is sourced from PubChem (CID 139240467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).