1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine

C25H25BrFN3O — CID 139536084

IUPAC1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine
SMILES[H]/N=c1/n(Cc2ccc(Br)c(F)c2)c2ccccc2n1[C@H](COC)Cc1ccc(C)cc1
InChIInChI=1S/C25H25BrFN3O/c1-17-7-9-18(10-8-17)13-20(16-31-2)30-24-6-4-3-5-23(24)29(25(30)28)15-19-11-12-21(26)22(27)14-19/h3-12,14,20,28H,13,15-16H2,1-2H3/b28-25-/t20-/m0/s1
InChIKeyBVFFKGHFDJWKBY-QSPIDWHTSA-N
MW482.40 g/mol
LogP5.61
Rot. Bonds7

About 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine

1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine (PubChem CID 139536084) has the molecular formula C25H25BrFN3O and a molecular weight of 482.40 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine.

Molecular Properties

Compound Name1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine
PubChem CID139536084
Molecular FormulaC25H25BrFN3O
Molecular Weight482.40 g/mol
Exact Mass481.12
IUPAC Name1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine
SMILES[H]/N=c1/n(Cc2ccc(Br)c(F)c2)c2ccccc2n1[C@H](COC)Cc1ccc(C)cc1
InChIInChI=1S/C25H25BrFN3O/c1-17-7-9-18(10-8-17)13-20(16-31-2)30-24-6-4-3-5-23(24)29(25(30)28)15-19-11-12-21(26)22(27)14-19/h3-12,14,20,28H,13,15-16H2,1-2H3/b28-25-/t20-/m0/s1
InChIKeyBVFFKGHFDJWKBY-QSPIDWHTSA-N
XLogP5.61
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine?
The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine (CID 139536084) is 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine.
What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine?
The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine is [H]/N=c1/n(Cc2ccc(Br)c(F)c2)c2ccccc2n1[C@H](COC)Cc1ccc(C)cc1.
What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine?
The InChIKey is BVFFKGHFDJWKBY-QSPIDWHTSA-N. The full InChI is InChI=1S/C25H25BrFN3O/c1-17-7-9-18(10-8-17)13-20(16-31-2)30-24-6-4-3-5-23(24)29(25(30)28)15-19-11-12-21(26)22(27)14-19/h3-12,14,20,28H,13,15-16H2,1-2H3/b28-25-/t20-/m0/s1.
What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine?
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine has a molecular weight of 482.40 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]benzimidazol-2-imine is sourced from PubChem (CID 139536084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).