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

C13H14ClF4N3O — CID 172968627

IUPAC5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2ccc(F)c(C(F)(F)F)c2n1C1CCNCC1
InChIInChI=1S/C13H13F4N3O.ClH/c14-8-1-2-9-11(10(8)13(15,16)17)20(12(21)19-9)7-3-5-18-6-4-7;/h1-2,7,18H,3-6H2,(H,19,21);1H
InChIKeyZQFUYKXQTICVFX-UHFFFAOYSA-N
MW339.72 g/mol
LogP2.83
Rot. Bonds1

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

5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (PubChem CID 172968627) has the molecular formula C13H14ClF4N3O and a molecular weight of 339.72 g/mol. Its IUPAC name is 5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
PubChem CID172968627
Molecular FormulaC13H14ClF4N3O
Molecular Weight339.72 g/mol
Exact Mass339.08
IUPAC Name5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2ccc(F)c(C(F)(F)F)c2n1C1CCNCC1
InChIInChI=1S/C13H13F4N3O.ClH/c14-8-1-2-9-11(10(8)13(15,16)17)20(12(21)19-9)7-3-5-18-6-4-7;/h1-2,7,18H,3-6H2,(H,19,21);1H
InChIKeyZQFUYKXQTICVFX-UHFFFAOYSA-N
XLogP2.83
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.72
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (CID 172968627) is 5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is Cl.O=c1[nH]c2ccc(F)c(C(F)(F)F)c2n1C1CCNCC1.
What is the InChIKey of 5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is ZQFUYKXQTICVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O.ClH/c14-8-1-2-9-11(10(8)13(15,16)17)20(12(21)19-9)7-3-5-18-6-4-7;/h1-2,7,18H,3-6H2,(H,19,21);1H.
What are the key properties of 5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 339.72 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 172968627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).