4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine

C20H18BrClF3N3O — CID 86687845

IUPAC4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine
SMILESCc1c(Cl)cccc1Cn1c(C(F)(F)F)nc2c(Br)cc(N3CCOCC3)cc21
InChIInChI=1S/C20H18BrClF3N3O/c1-12-13(3-2-4-16(12)22)11-28-17-10-14(27-5-7-29-8-6-27)9-15(21)18(17)26-19(28)20(23,24)25/h2-4,9-10H,5-8,11H2,1H3
InChIKeyIOHDHOLISJCJFB-UHFFFAOYSA-N
MW488.74 g/mol
LogP5.66
Rot. Bonds3

About 4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine

4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine (PubChem CID 86687845) has the molecular formula C20H18BrClF3N3O and a molecular weight of 488.74 g/mol. Its IUPAC name is 4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine
PubChem CID86687845
Molecular FormulaC20H18BrClF3N3O
Molecular Weight488.74 g/mol
Exact Mass487.03
IUPAC Name4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine
SMILESCc1c(Cl)cccc1Cn1c(C(F)(F)F)nc2c(Br)cc(N3CCOCC3)cc21
InChIInChI=1S/C20H18BrClF3N3O/c1-12-13(3-2-4-16(12)22)11-28-17-10-14(27-5-7-29-8-6-27)9-15(21)18(17)26-19(28)20(23,24)25/h2-4,9-10H,5-8,11H2,1H3
InChIKeyIOHDHOLISJCJFB-UHFFFAOYSA-N
XLogP5.66
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine (CID 86687845) is 4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine is Cc1c(Cl)cccc1Cn1c(C(F)(F)F)nc2c(Br)cc(N3CCOCC3)cc21.
What is the InChIKey of 4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine?
The InChIKey is IOHDHOLISJCJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClF3N3O/c1-12-13(3-2-4-16(12)22)11-28-17-10-14(27-5-7-29-8-6-27)9-15(21)18(17)26-19(28)20(23,24)25/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of 4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine?
4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine has a molecular weight of 488.74 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 86687845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).