6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole

C22H17ClF3N5 — CID 67924956

IUPAC6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole
SMILESC=CCn1cnc2cc(C#N)c(Cl)cc21.C=CCn1cnc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H8ClN3.C11H9F3N2/c1-2-3-15-7-14-10-4-8(6-13)9(12)5-11(10)15;1-2-5-16-7-15-9-6-8(11(12,13)14)3-4-10(9)16/h2,4-5,7H,1,3H2;2-4,6-7H,1,5H2
InChIKeyNNSCSPGOJLDJTA-UHFFFAOYSA-N
MW443.86 g/mol
LogP5.99
Rot. Bonds4

About 6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole

6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole (PubChem CID 67924956) has the molecular formula C22H17ClF3N5 and a molecular weight of 443.86 g/mol. Its IUPAC name is 6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole
PubChem CID67924956
Molecular FormulaC22H17ClF3N5
Molecular Weight443.86 g/mol
Exact Mass443.11
IUPAC Name6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole
SMILESC=CCn1cnc2cc(C#N)c(Cl)cc21.C=CCn1cnc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H8ClN3.C11H9F3N2/c1-2-3-15-7-14-10-4-8(6-13)9(12)5-11(10)15;1-2-5-16-7-15-9-6-8(11(12,13)14)3-4-10(9)16/h2,4-5,7H,1,3H2;2-4,6-7H,1,5H2
InChIKeyNNSCSPGOJLDJTA-UHFFFAOYSA-N
XLogP5.99
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.86
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole (CID 67924956) is 6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole is C=CCn1cnc2cc(C#N)c(Cl)cc21.C=CCn1cnc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole?
The InChIKey is NNSCSPGOJLDJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3.C11H9F3N2/c1-2-3-15-7-14-10-4-8(6-13)9(12)5-11(10)15;1-2-5-16-7-15-9-6-8(11(12,13)14)3-4-10(9)16/h2,4-5,7H,1,3H2;2-4,6-7H,1,5H2.
What are the key properties of 6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole?
6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole has a molecular weight of 443.86 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 67924956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).