3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C18H13BrFN3 — CID 2983553

IUPAC3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1cc2nc(C(C#N)=Cc3ccc(F)c(Br)c3)[nH]c2cc1C
InChIInChI=1S/C18H13BrFN3/c1-10-5-16-17(6-11(10)2)23-18(22-16)13(9-21)7-12-3-4-15(20)14(19)8-12/h3-8H,1-2H3,(H,22,23)
InChIKeyOPKZKHFVYVDOBO-UHFFFAOYSA-N
MW370.23 g/mol
LogP5.15
Rot. Bonds2

About 3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 2983553) has the molecular formula C18H13BrFN3 and a molecular weight of 370.23 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID2983553
Molecular FormulaC18H13BrFN3
Molecular Weight370.23 g/mol
Exact Mass369.03
IUPAC Name3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1cc2nc(C(C#N)=Cc3ccc(F)c(Br)c3)[nH]c2cc1C
InChIInChI=1S/C18H13BrFN3/c1-10-5-16-17(6-11(10)2)23-18(22-16)13(9-21)7-12-3-4-15(20)14(19)8-12/h3-8H,1-2H3,(H,22,23)
InChIKeyOPKZKHFVYVDOBO-UHFFFAOYSA-N
XLogP5.15
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.23
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 83476110
3-(4-bromo-3-nitrophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3961258
(Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 92955754
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 83476511
(Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126192558
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534697
(Z)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110530986
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110534904
(E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135678653
(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536388
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5132779

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 2983553) is 3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1cc2nc(C(C#N)=Cc3ccc(F)c(Br)c3)[nH]c2cc1C.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is OPKZKHFVYVDOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3/c1-10-5-16-17(6-11(10)2)23-18(22-16)13(9-21)7-12-3-4-15(20)14(19)8-12/h3-8H,1-2H3,(H,22,23).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 370.23 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2983553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).