1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole

C16H11ClF2N2O2 — CID 31807787

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole
SMILESFc1cc2ncn(Cc3cc(Cl)c4c(c3)OCCO4)c2cc1F
InChIInChI=1S/C16H11ClF2N2O2/c17-10-3-9(4-15-16(10)23-2-1-22-15)7-21-8-20-13-5-11(18)12(19)6-14(13)21/h3-6,8H,1-2,7H2
InChIKeyQZIOTNWJJALRHM-UHFFFAOYSA-N
MW336.73 g/mol
LogP3.79
Rot. Bonds2

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole (PubChem CID 31807787) has the molecular formula C16H11ClF2N2O2 and a molecular weight of 336.73 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole
PubChem CID31807787
Molecular FormulaC16H11ClF2N2O2
Molecular Weight336.73 g/mol
Exact Mass336.05
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole
SMILESFc1cc2ncn(Cc3cc(Cl)c4c(c3)OCCO4)c2cc1F
InChIInChI=1S/C16H11ClF2N2O2/c17-10-3-9(4-15-16(10)23-2-1-22-15)7-21-8-20-13-5-11(18)12(19)6-14(13)21/h3-6,8H,1-2,7H2
InChIKeyQZIOTNWJJALRHM-UHFFFAOYSA-N
XLogP3.79
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole (CID 31807787) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole is Fc1cc2ncn(Cc3cc(Cl)c4c(c3)OCCO4)c2cc1F.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole?
The InChIKey is QZIOTNWJJALRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2O2/c17-10-3-9(4-15-16(10)23-2-1-22-15)7-21-8-20-13-5-11(18)12(19)6-14(13)21/h3-6,8H,1-2,7H2.
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole has a molecular weight of 336.73 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole is sourced from PubChem (CID 31807787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).