1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine

C21H21BrF5N — CID 56641726

IUPAC1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine
SMILESCC(C)(C)CC(C)(C)/N=C(\c1ccccc1Br)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H21BrF5N/c1-20(2,3)10-21(4,5)28-19(11-8-6-7-9-12(11)22)13-14(23)16(25)18(27)17(26)15(13)24/h6-9H,10H2,1-5H3/b28-19+
InChIKeyDAHXPJWMSFIAMM-TURZUDJPSA-N
MW462.30 g/mol
LogP7.20
Rot. Bonds4

About 1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine

1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine (PubChem CID 56641726) has the molecular formula C21H21BrF5N and a molecular weight of 462.30 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine
PubChem CID56641726
Molecular FormulaC21H21BrF5N
Molecular Weight462.30 g/mol
Exact Mass461.08
IUPAC Name1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine
SMILESCC(C)(C)CC(C)(C)/N=C(\c1ccccc1Br)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H21BrF5N/c1-20(2,3)10-21(4,5)28-19(11-8-6-7-9-12(11)22)13-14(23)16(25)18(27)17(26)15(13)24/h6-9H,10H2,1-5H3/b28-19+
InChIKeyDAHXPJWMSFIAMM-TURZUDJPSA-N
XLogP7.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.30
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-1-(2,6-difluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine
CID 101534294
N-(1-adamantyl)-1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)methanimine
CID 101534295
1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine
CID 101534296
1-(2-bromophenyl)-N-cyclohexyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine
CID 135002725
4-[2-Bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine
CID 144534693
N-[2-(2-bromophenyl)ethyl]-1-phenylethanimine
CID 85785852
1-(2-bromophenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 101509042
1-(2-bromophenyl)-4,4-dimethyl-N-(2,4,4-trimethylpentan-2-yl)pent-2-yn-1-imine
CID 101509043
1-(2-bromophenyl)-3-(4-methylphenyl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 101534292
1-(2-bromophenyl)-3-(cyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002074
(2-Bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanimine
CID 22296435
N-[2-(2-bromophenyl)ethyl]-2,2,2-trifluoro-1-phenylethanimine
CID 85785854

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine?
The IUPAC name of 1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine (CID 56641726) is 1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine.
What is the SMILES notation for 1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine?
The canonical SMILES for 1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine is CC(C)(C)CC(C)(C)/N=C(\c1ccccc1Br)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine?
The InChIKey is DAHXPJWMSFIAMM-TURZUDJPSA-N. The full InChI is InChI=1S/C21H21BrF5N/c1-20(2,3)10-21(4,5)28-19(11-8-6-7-9-12(11)22)13-14(23)16(25)18(27)17(26)15(13)24/h6-9H,10H2,1-5H3/b28-19+.
What are the key properties of 1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine?
1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine has a molecular weight of 462.30 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine is sourced from PubChem (CID 56641726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).