3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline

C16H14F3N3O — CID 94757330

IUPAC3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline
SMILESNc1cccc(OCCn2c(C(F)(F)F)nc3ccccc32)c1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)15-21-13-6-1-2-7-14(13)22(15)8-9-23-12-5-3-4-11(20)10-12/h1-7,10H,8-9,20H2
InChIKeyXGRDBDPKTZVAJY-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.72
Rot. Bonds4

About 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline

3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline (PubChem CID 94757330) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline.

Molecular Properties

Compound Name3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline
PubChem CID94757330
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline
SMILESNc1cccc(OCCn2c(C(F)(F)F)nc3ccccc32)c1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)15-21-13-6-1-2-7-14(13)22(15)8-9-23-12-5-3-4-11(20)10-12/h1-7,10H,8-9,20H2
InChIKeyXGRDBDPKTZVAJY-UHFFFAOYSA-N
XLogP3.72
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenoxy)ethyl]-2-(trifluoromethyl)benzimidazole
CID 611619
4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]benzonitrile
CID 35503113
3-[2-(2-propan-2-ylbenzimidazol-1-yl)ethoxy]aniline
CID 82097902
3-[2-(2-propylbenzimidazol-1-yl)ethoxy]aniline
CID 82097911
1-[2-[(6-chloro-1,2,4,5-tetrazin-3-yl)oxy]ethyl]-2-(trifluoromethyl)benzimidazole
CID 88992091
1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 55876053
2-tert-butyl-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 17000405
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
3-[2-(2-ethyl-5,6-difluorobenzimidazol-1-yl)ethoxy]aniline
CID 94757335
2-phenoxy-N-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethyl]acetamide
CID 53063129
5-[2-(trifluoromethyl)benzimidazol-1-yl]pentan-1-ol
CID 111469972
1-(3-phenylpropyl)-2-(trifluoromethyl)benzimidazole
CID 16996767

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline?
The IUPAC name of 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline (CID 94757330) is 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline.
What is the SMILES notation for 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline?
The canonical SMILES for 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline is Nc1cccc(OCCn2c(C(F)(F)F)nc3ccccc32)c1.
What is the InChIKey of 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline?
The InChIKey is XGRDBDPKTZVAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c17-16(18,19)15-21-13-6-1-2-7-14(13)22(15)8-9-23-12-5-3-4-11(20)10-12/h1-7,10H,8-9,20H2.
What are the key properties of 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline?
3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline has a molecular weight of 321.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethoxy]aniline is sourced from PubChem (CID 94757330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).