1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine

C21H14F5N3 — CID 11647068

IUPAC1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine
SMILES[H]/N=c1\n(Cc2ccc(F)c(F)c2)c2ccc(F)cc2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H14F5N3/c22-14-3-6-19-20(9-14)29(11-13-2-5-16(24)18(26)8-13)21(27)28(19)10-12-1-4-15(23)17(25)7-12/h1-9,27H,10-11H2/b27-21+
InChIKeyXWBVDMNWJUDASZ-SZXQPVLSSA-N
MW403.35 g/mol
LogP4.71
Rot. Bonds4

About 1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine

1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine (PubChem CID 11647068) has the molecular formula C21H14F5N3 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine.

Molecular Properties

Compound Name1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine
PubChem CID11647068
Molecular FormulaC21H14F5N3
Molecular Weight403.35 g/mol
Exact Mass403.11
IUPAC Name1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine
SMILES[H]/N=c1\n(Cc2ccc(F)c(F)c2)c2ccc(F)cc2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H14F5N3/c22-14-3-6-19-20(9-14)29(11-13-2-5-16(24)18(26)8-13)21(27)28(19)10-12-1-4-15(23)17(25)7-12/h1-9,27H,10-11H2/b27-21+
InChIKeyXWBVDMNWJUDASZ-SZXQPVLSSA-N
XLogP4.71
TPSA33.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine?
The IUPAC name of 1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine (CID 11647068) is 1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine.
What is the SMILES notation for 1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine?
The canonical SMILES for 1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine is [H]/N=c1\n(Cc2ccc(F)c(F)c2)c2ccc(F)cc2n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine?
The InChIKey is XWBVDMNWJUDASZ-SZXQPVLSSA-N. The full InChI is InChI=1S/C21H14F5N3/c22-14-3-6-19-20(9-14)29(11-13-2-5-16(24)18(26)8-13)21(27)28(19)10-12-1-4-15(23)17(25)7-12/h1-9,27H,10-11H2/b27-21+.
What are the key properties of 1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine?
1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine has a molecular weight of 403.35 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3,4-difluorophenyl)methyl]-5-fluorobenzimidazol-2-imine is sourced from PubChem (CID 11647068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).