5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride

C13H14BrClF3N3O — CID 69128669

IUPAC5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2cc(C(F)(F)F)c(Br)cc2n1C1CCNCC1
InChIInChI=1S/C13H13BrF3N3O.ClH/c14-9-6-11-10(5-8(9)13(15,16)17)19-12(21)20(11)7-1-3-18-4-2-7;/h5-7,18H,1-4H2,(H,19,21);1H
InChIKeyFLEDCCRPDHJSLV-UHFFFAOYSA-N
MW400.63 g/mol
LogP3.46
Rot. Bonds1

About 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride

5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (PubChem CID 69128669) has the molecular formula C13H14BrClF3N3O and a molecular weight of 400.63 g/mol. Its IUPAC name is 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
PubChem CID69128669
Molecular FormulaC13H14BrClF3N3O
Molecular Weight400.63 g/mol
Exact Mass399.00
IUPAC Name5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2cc(C(F)(F)F)c(Br)cc2n1C1CCNCC1
InChIInChI=1S/C13H13BrF3N3O.ClH/c14-9-6-11-10(5-8(9)13(15,16)17)19-12(21)20(11)7-1-3-18-4-2-7;/h5-7,18H,1-4H2,(H,19,21);1H
InChIKeyFLEDCCRPDHJSLV-UHFFFAOYSA-N
XLogP3.46
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (CID 69128669) is 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is Cl.O=c1[nH]c2cc(C(F)(F)F)c(Br)cc2n1C1CCNCC1.
What is the InChIKey of 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is FLEDCCRPDHJSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O.ClH/c14-9-6-11-10(5-8(9)13(15,16)17)19-12(21)20(11)7-1-3-18-4-2-7;/h5-7,18H,1-4H2,(H,19,21);1H.
What are the key properties of 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 400.63 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 69128669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).