3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine

C22H25F3N6 — CID 6481608

IUPAC3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCn1c(Cn2nnc3ccccc32)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H25F3N6/c1-3-29(4-2)12-7-13-30-19-11-10-16(22(23,24)25)14-18(19)26-21(30)15-31-20-9-6-5-8-17(20)27-28-31/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3
InChIKeyUQGRVAGXXFYUMQ-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.58
Rot. Bonds8

About 3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine

3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine (PubChem CID 6481608) has the molecular formula C22H25F3N6 and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
PubChem CID6481608
Molecular FormulaC22H25F3N6
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCn1c(Cn2nnc3ccccc32)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H25F3N6/c1-3-29(4-2)12-7-13-30-19-11-10-16(22(23,24)25)14-18(19)26-21(30)15-31-20-9-6-5-8-17(20)27-28-31/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3
InChIKeyUQGRVAGXXFYUMQ-UHFFFAOYSA-N
XLogP4.58
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-3-[2-(naphthalen-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-amine
CID 46308801
N,N-diethyl-3-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-amine
CID 155544312
[1-[2-(diethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methanol
CID 46309336
N-[3-[2-(aminomethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
CID 46309723
N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
CID 46309733
3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
CID 46309614
N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine
CID 46309609
3-[2-cyclohexyl-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 46308794
3-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 46308922
3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881
2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 46309330
2-[2-(benzotriazol-1-ylmethyl)-5,6-dimethylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 6481612

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine (CID 6481608) is 3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine is CCN(CC)CCCn1c(Cn2nnc3ccccc32)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The InChIKey is UQGRVAGXXFYUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6/c1-3-29(4-2)12-7-13-30-19-11-10-16(22(23,24)25)14-18(19)26-21(30)15-31-20-9-6-5-8-17(20)27-28-31/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3.
What are the key properties of 3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine has a molecular weight of 430.48 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 6481608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).