1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine

C16H10F3N3 — CID 162580055

IUPAC1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine
SMILESFC(F)(F)c1c#cccc1C/N=C/c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10F3N3/c17-16(18,19)12-6-2-1-5-11(12)9-20-10-15-21-13-7-3-4-8-14(13)22-15/h1,3-5,7-8,10H,9H2,(H,21,22)/b20-10+
InChIKeyVVADUYYREZRTMO-KEBDBYFISA-N
MW301.27 g/mol
LogP3.80
Rot. Bonds3

About 1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine

1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine (PubChem CID 162580055) has the molecular formula C16H10F3N3 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine
PubChem CID162580055
Molecular FormulaC16H10F3N3
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine
SMILESFC(F)(F)c1c#cccc1C/N=C/c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10F3N3/c17-16(18,19)12-6-2-1-5-11(12)9-20-10-15-21-13-7-3-4-8-14(13)22-15/h1,3-5,7-8,10H,9H2,(H,21,22)/b20-10+
InChIKeyVVADUYYREZRTMO-KEBDBYFISA-N
XLogP3.80
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(1H-benzimidazol-2-yl)-N-prop-2-enylmethanimine
CID 137179609
2-[2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazole
CID 141198507
[(E)-2-(1H-benzimidazol-2-yl)ethenyl]phosphane
CID 20732162
2-[(Z)-prop-1-enyl]-1H-benzimidazole
CID 6166899
2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-benzimidazole
CID 141198526
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole
CID 103208831
CID 87640795
CID 87640795
[(E)-2-(1H-benzimidazol-2-yl)ethenyl]phosphonic acid
CID 23453413
1H-benzimidazole-2-carbaldehyde;ethane;molecular hydrogen
CID 143522303
2-[(1R)-1,2,2,2-tetrafluoroethyl]-1H-benzimidazole
CID 683204
1-(1H-benzimidazol-2-yl)-N-[3-(1H-benzimidazol-2-yl)phenyl]methanimine
CID 136534856
2-(1H-benzimidazol-2-ylsulfanyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1242863

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine (CID 162580055) is 1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine is FC(F)(F)c1c#cccc1C/N=C/c1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine?
The InChIKey is VVADUYYREZRTMO-KEBDBYFISA-N. The full InChI is InChI=1S/C16H10F3N3/c17-16(18,19)12-6-2-1-5-11(12)9-20-10-15-21-13-7-3-4-8-14(13)22-15/h1,3-5,7-8,10H,9H2,(H,21,22)/b20-10+.
What are the key properties of 1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine?
1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine has a molecular weight of 301.27 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-N-[[2-(trifluoromethyl)cyclohexa-1,5-dien-3-yn-1-yl]methyl]methanimine is sourced from PubChem (CID 162580055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).