2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine

C21H23ClF3N3O — CID 46309330

IUPAC2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1c(COc2ccccc2Cl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H23ClF3N3O/c1-3-27(4-2)11-12-28-18-10-9-15(21(23,24)25)13-17(18)26-20(28)14-29-19-8-6-5-7-16(19)22/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyYNGUMSMQVDLXNF-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.63
Rot. Bonds8

About 2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine

2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine (PubChem CID 46309330) has the molecular formula C21H23ClF3N3O and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
PubChem CID46309330
Molecular FormulaC21H23ClF3N3O
Molecular Weight425.88 g/mol
Exact Mass425.15
IUPAC Name2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1c(COc2ccccc2Cl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H23ClF3N3O/c1-3-27(4-2)11-12-28-18-10-9-15(21(23,24)25)13-17(18)26-20(28)14-29-19-8-6-5-7-16(19)22/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyYNGUMSMQVDLXNF-UHFFFAOYSA-N
XLogP5.63
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(diethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methanol
CID 46309336
2-[(2-chlorophenoxy)methyl]-1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazole
CID 46310157
N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine
CID 46309609
N,N-diethyl-3-[2-(naphthalen-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-amine
CID 46308801
3-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 46308922
2-[(2-chlorophenoxy)methyl]-1-nonylbenzimidazole
CID 16997296
3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 6481608
N-[3-[2-(aminomethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
CID 46309723
2-[6-chloro-2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylethanamine
CID 46309426
N,N-diethyl-3-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-amine
CID 155544312
1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole
CID 16997320
1-benzyl-2-[(3,5-dimethylphenoxy)methyl]-5-(trifluoromethyl)benzimidazole
CID 4848547

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine (CID 46309330) is 2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine is CCN(CC)CCn1c(COc2ccccc2Cl)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
The InChIKey is YNGUMSMQVDLXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O/c1-3-27(4-2)11-12-28-18-10-9-15(21(23,24)25)13-17(18)26-20(28)14-29-19-8-6-5-7-16(19)22/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of 2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine has a molecular weight of 425.88 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylethanamine is sourced from PubChem (CID 46309330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).