5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one

C12H13ClFN3O — CID 87648592

IUPAC5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(F)c(Cl)c(C3CCNCC3)c2[nH]1
InChIInChI=1S/C12H13ClFN3O/c13-10-7(14)5-8-11(17-12(18)16-8)9(10)6-1-3-15-4-2-6/h5-6,15H,1-4H2,(H2,16,17,18)
InChIKeyOWZKYSBZPMSTRW-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.12
Rot. Bonds1

About 5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one

5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one (PubChem CID 87648592) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one
PubChem CID87648592
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(F)c(Cl)c(C3CCNCC3)c2[nH]1
InChIInChI=1S/C12H13ClFN3O/c13-10-7(14)5-8-11(17-12(18)16-8)9(10)6-1-3-15-4-2-6/h5-6,15H,1-4H2,(H2,16,17,18)
InChIKeyOWZKYSBZPMSTRW-UHFFFAOYSA-N
XLogP2.12
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one (CID 87648592) is 5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(F)c(Cl)c(C3CCNCC3)c2[nH]1.
What is the InChIKey of 5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is OWZKYSBZPMSTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c13-10-7(14)5-8-11(17-12(18)16-8)9(10)6-1-3-15-4-2-6/h5-6,15H,1-4H2,(H2,16,17,18).
What are the key properties of 5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one?
5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 269.71 g/mol, XLogP of 2.12, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-4-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 87648592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).