1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole

C19H17Cl2F3N2O — CID 46309888

IUPAC1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole
SMILESCCC(C)n1c(COc2ccc(Cl)cc2Cl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H17Cl2F3N2O/c1-3-11(2)26-16-6-4-12(19(22,23)24)8-15(16)25-18(26)10-27-17-7-5-13(20)9-14(17)21/h4-9,11H,3,10H2,1-2H3
InChIKeyJTXJBCGCVJYZRX-UHFFFAOYSA-N
MW417.26 g/mol
LogP6.91
Rot. Bonds5

About 1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole

1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole (PubChem CID 46309888) has the molecular formula C19H17Cl2F3N2O and a molecular weight of 417.26 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole
PubChem CID46309888
Molecular FormulaC19H17Cl2F3N2O
Molecular Weight417.26 g/mol
Exact Mass416.07
IUPAC Name1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole
SMILESCCC(C)n1c(COc2ccc(Cl)cc2Cl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H17Cl2F3N2O/c1-3-11(2)26-16-6-4-12(19(22,23)24)8-15(16)25-18(26)10-27-17-7-5-13(20)9-14(17)21/h4-9,11H,3,10H2,1-2H3
InChIKeyJTXJBCGCVJYZRX-UHFFFAOYSA-N
XLogP6.91
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.26
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole (CID 46309888) is 1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole is CCC(C)n1c(COc2ccc(Cl)cc2Cl)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole?
The InChIKey is JTXJBCGCVJYZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O/c1-3-11(2)26-16-6-4-12(19(22,23)24)8-15(16)25-18(26)10-27-17-7-5-13(20)9-14(17)21/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole?
1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole has a molecular weight of 417.26 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 46309888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).