2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine

C25H29Br2F2N — CID 59157328

IUPAC2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine
SMILESC/N=C(\c1cc(Br)c(-c2ccc(C(C)(C)C)cc2)c(Br)c1)C(F)(F)C1CCCCC1
InChIInChI=1S/C25H29Br2F2N/c1-24(2,3)18-12-10-16(11-13-18)22-20(26)14-17(15-21(22)27)23(30-4)25(28,29)19-8-6-5-7-9-19/h10-15,19H,5-9H2,1-4H3/b30-23+
InChIKeyITNRSGHGAGDRGZ-JJKYIXSRSA-N
MW541.32 g/mol
LogP8.81
Rot. Bonds4

About 2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine

2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine (PubChem CID 59157328) has the molecular formula C25H29Br2F2N and a molecular weight of 541.32 g/mol. Its IUPAC name is 2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine.

Molecular Properties

Compound Name2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine
PubChem CID59157328
Molecular FormulaC25H29Br2F2N
Molecular Weight541.32 g/mol
Exact Mass539.06
IUPAC Name2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine
SMILESC/N=C(\c1cc(Br)c(-c2ccc(C(C)(C)C)cc2)c(Br)c1)C(F)(F)C1CCCCC1
InChIInChI=1S/C25H29Br2F2N/c1-24(2,3)18-12-10-16(11-13-18)22-20(26)14-17(15-21(22)27)23(30-4)25(28,29)19-8-6-5-7-9-19/h10-15,19H,5-9H2,1-4H3/b30-23+
InChIKeyITNRSGHGAGDRGZ-JJKYIXSRSA-N
XLogP8.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.32
LogP ≤ 58.81
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 2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine?
The IUPAC name of 2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine (CID 59157328) is 2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine.
What is the SMILES notation for 2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine?
The canonical SMILES for 2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine is C/N=C(\c1cc(Br)c(-c2ccc(C(C)(C)C)cc2)c(Br)c1)C(F)(F)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine?
The InChIKey is ITNRSGHGAGDRGZ-JJKYIXSRSA-N. The full InChI is InChI=1S/C25H29Br2F2N/c1-24(2,3)18-12-10-16(11-13-18)22-20(26)14-17(15-21(22)27)23(30-4)25(28,29)19-8-6-5-7-9-19/h10-15,19H,5-9H2,1-4H3/b30-23+.
What are the key properties of 2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine?
2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine has a molecular weight of 541.32 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine is sourced from PubChem (CID 59157328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).