3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine

C23H13BrF3N3O — CID 3624522

IUPAC3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine
SMILESFC(F)(F)c1cccc(/N=c2\oc3ccc(Br)cc3cc2-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C23H13BrF3N3O/c24-15-8-9-20-13(10-15)11-17(21-29-18-6-1-2-7-19(18)30-21)22(31-20)28-16-5-3-4-14(12-16)23(25,26)27/h1-12H,(H,29,30)/b28-22-
InChIKeyMRIBORWZTNOEEE-SLMZUGIISA-N
MW484.28 g/mol
LogP6.99
Rot. Bonds2

About 3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine

3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine (PubChem CID 3624522) has the molecular formula C23H13BrF3N3O and a molecular weight of 484.28 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine
PubChem CID3624522
Molecular FormulaC23H13BrF3N3O
Molecular Weight484.28 g/mol
Exact Mass483.02
IUPAC Name3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine
SMILESFC(F)(F)c1cccc(/N=c2\oc3ccc(Br)cc3cc2-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C23H13BrF3N3O/c24-15-8-9-20-13(10-15)11-17(21-29-18-6-1-2-7-19(18)30-21)22(31-20)28-16-5-3-4-14(12-16)23(25,26)27/h1-12H,(H,29,30)/b28-22-
InChIKeyMRIBORWZTNOEEE-SLMZUGIISA-N
XLogP6.99
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.28
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine (CID 3624522) is 3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine is FC(F)(F)c1cccc(/N=c2\oc3ccc(Br)cc3cc2-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine?
The InChIKey is MRIBORWZTNOEEE-SLMZUGIISA-N. The full InChI is InChI=1S/C23H13BrF3N3O/c24-15-8-9-20-13(10-15)11-17(21-29-18-6-1-2-7-19(18)30-21)22(31-20)28-16-5-3-4-14(12-16)23(25,26)27/h1-12H,(H,29,30)/b28-22-.
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine?
3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine has a molecular weight of 484.28 g/mol, XLogP of 6.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-bromo-N-[3-(trifluoromethyl)phenyl]chromen-2-imine is sourced from PubChem (CID 3624522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).