1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol

C16H13BrClFN2O2 — CID 58324349

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol
SMILESOCC(O)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H13BrClFN2O2/c17-9-2-1-8(12(18)4-9)3-11-10(14(23)6-22)5-13-16(15(11)19)21-7-20-13/h1-2,4-5,7,14,22-23H,3,6H2,(H,20,21)
InChIKeyDHRNGHDSBOBKKL-UHFFFAOYSA-N
MW399.65 g/mol
LogP3.73
Rot. Bonds4

About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol (PubChem CID 58324349) has the molecular formula C16H13BrClFN2O2 and a molecular weight of 399.65 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol
PubChem CID58324349
Molecular FormulaC16H13BrClFN2O2
Molecular Weight399.65 g/mol
Exact Mass397.98
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol
SMILESOCC(O)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H13BrClFN2O2/c17-9-2-1-8(12(18)4-9)3-11-10(14(23)6-22)5-13-16(15(11)19)21-7-20-13/h1-2,4-5,7,14,22-23H,3,6H2,(H,20,21)
InChIKeyDHRNGHDSBOBKKL-UHFFFAOYSA-N
XLogP3.73
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.65
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol (CID 58324349) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol is OCC(O)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol?
The InChIKey is DHRNGHDSBOBKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN2O2/c17-9-2-1-8(12(18)4-9)3-11-10(14(23)6-22)5-13-16(15(11)19)21-7-20-13/h1-2,4-5,7,14,22-23H,3,6H2,(H,20,21).
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol has a molecular weight of 399.65 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 58324349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).