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

C18H14FN3 — CID 83476110

IUPAC(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
SMILESCc1cc2nc(/C(C#N)=C/c3ccc(F)cc3)[nH]c2cc1C
InChIInChI=1S/C18H14FN3/c1-11-7-16-17(8-12(11)2)22-18(21-16)14(10-20)9-13-3-5-15(19)6-4-13/h3-9H,1-2H3,(H,21,22)/b14-9+
InChIKeyNRDDAFHTBTVURQ-NTEUORMPSA-N
MW291.33 g/mol
LogP4.38
Rot. Bonds2

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

(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 83476110) has the molecular formula C18H14FN3 and a molecular weight of 291.33 g/mol. Its IUPAC name is (E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
PubChem CID83476110
Molecular FormulaC18H14FN3
Molecular Weight291.33 g/mol
Exact Mass291.12
IUPAC Name(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
SMILESCc1cc2nc(/C(C#N)=C/c3ccc(F)cc3)[nH]c2cc1C
InChIInChI=1S/C18H14FN3/c1-11-7-16-17(8-12(11)2)22-18(21-16)14(10-20)9-13-3-5-15(19)6-4-13/h3-9H,1-2H3,(H,21,22)/b14-9+
InChIKeyNRDDAFHTBTVURQ-NTEUORMPSA-N
XLogP4.38
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 54.38
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-methoxyphenyl)prop-2-enenitrile
CID 83475997
3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2983553
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 83476511
(Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 92955754
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110534904
(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
3-(4-bromo-3-nitrophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3961258
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534697
(Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126192558
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
(Z)-3-(2,3-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536384

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile (CID 83476110) is (E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile is Cc1cc2nc(/C(C#N)=C/c3ccc(F)cc3)[nH]c2cc1C.
What is the InChIKey of (E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is NRDDAFHTBTVURQ-NTEUORMPSA-N. The full InChI is InChI=1S/C18H14FN3/c1-11-7-16-17(8-12(11)2)22-18(21-16)14(10-20)9-13-3-5-15(19)6-4-13/h3-9H,1-2H3,(H,21,22)/b14-9+.
What are the key properties of (E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile?
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile has a molecular weight of 291.33 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 83476110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).