(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone

C13H14ClFN4O — CID 10017500

IUPAC(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nc3cc(Cl)c(F)cc3[nH]2)CC1
InChIInChI=1S/C13H14ClFN4O/c1-18-2-4-19(5-3-18)13(20)12-16-10-6-8(14)9(15)7-11(10)17-12/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyKGPQRUZBGJGBKX-UHFFFAOYSA-N
MW296.73 g/mol
LogP1.74
Rot. Bonds1

About (5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone

(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 10017500) has the molecular formula C13H14ClFN4O and a molecular weight of 296.73 g/mol. Its IUPAC name is (5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID10017500
Molecular FormulaC13H14ClFN4O
Molecular Weight296.73 g/mol
Exact Mass296.08
IUPAC Name(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nc3cc(Cl)c(F)cc3[nH]2)CC1
InChIInChI=1S/C13H14ClFN4O/c1-18-2-4-19(5-3-18)13(20)12-16-10-6-8(14)9(15)7-11(10)17-12/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyKGPQRUZBGJGBKX-UHFFFAOYSA-N
XLogP1.74
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 10017500) is (5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nc3cc(Cl)c(F)cc3[nH]2)CC1.
What is the InChIKey of (5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KGPQRUZBGJGBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O/c1-18-2-4-19(5-3-18)13(20)12-16-10-6-8(14)9(15)7-11(10)17-12/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of (5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 296.73 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-6-fluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 10017500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).