4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine

C11H10F5N3O — CID 115508885

IUPAC4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine
SMILESNc1nc2c(F)cc(F)cc2n1CCOCC(F)(F)F
InChIInChI=1S/C11H10F5N3O/c12-6-3-7(13)9-8(4-6)19(10(17)18-9)1-2-20-5-11(14,15)16/h3-4H,1-2,5H2,(H2,17,18)
InChIKeyGNLJANJPBIJGNY-UHFFFAOYSA-N
MW295.21 g/mol
LogP2.48
Rot. Bonds4

About 4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine

4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine (PubChem CID 115508885) has the molecular formula C11H10F5N3O and a molecular weight of 295.21 g/mol. Its IUPAC name is 4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine.

Molecular Properties

Compound Name4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine
PubChem CID115508885
Molecular FormulaC11H10F5N3O
Molecular Weight295.21 g/mol
Exact Mass295.07
IUPAC Name4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine
SMILESNc1nc2c(F)cc(F)cc2n1CCOCC(F)(F)F
InChIInChI=1S/C11H10F5N3O/c12-6-3-7(13)9-8(4-6)19(10(17)18-9)1-2-20-5-11(14,15)16/h3-4H,1-2,5H2,(H2,17,18)
InChIKeyGNLJANJPBIJGNY-UHFFFAOYSA-N
XLogP2.48
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-amine
CID 115508787
4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazol-2-amine
CID 115508709
4,6-difluoro-1-(2,3,3-trimethylbutyl)benzimidazol-2-amine
CID 83143532
4,6-difluoro-1-[2-(1,3-thiazol-2-yl)ethyl]benzimidazol-2-amine
CID 115508865
1-(cyclopentylmethyl)-4,6-difluorobenzimidazol-2-amine
CID 113325607
4,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-amine
CID 106406005
4,6-difluoro-1-(1-methoxy-2-methylpropan-2-yl)benzimidazol-2-amine
CID 113470598
4,6-difluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine
CID 115508892
4,6-difluoro-1-(2,4,6-trifluorophenyl)benzimidazol-2-amine
CID 115508935
4,6-difluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzimidazol-2-amine
CID 115508797
4,6-difluoro-1-(thiophen-3-ylmethyl)benzimidazol-2-amine
CID 115508867
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate
CID 83205268

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine?
The IUPAC name of 4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine (CID 115508885) is 4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine.
What is the SMILES notation for 4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine?
The canonical SMILES for 4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine is Nc1nc2c(F)cc(F)cc2n1CCOCC(F)(F)F.
What is the InChIKey of 4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine?
The InChIKey is GNLJANJPBIJGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5N3O/c12-6-3-7(13)9-8(4-6)19(10(17)18-9)1-2-20-5-11(14,15)16/h3-4H,1-2,5H2,(H2,17,18).
What are the key properties of 4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine?
4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine has a molecular weight of 295.21 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-amine is sourced from PubChem (CID 115508885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).