(1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C18H14BrClF2N2O — CID 138549282

IUPAC(1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCC1C[C@H](c2c(Br)cccc2OC(F)F)n2c1nc1ccc(Cl)cc12
InChIInChI=1S/C18H14BrClF2N2O/c1-9-7-14(16-11(19)3-2-4-15(16)25-18(21)22)24-13-8-10(20)5-6-12(13)23-17(9)24/h2-6,8-9,14,18H,7H2,1H3/t9?,14-/m1/s1
InChIKeyWSOCNUHXTRPNTG-IWSPRGBSSA-N
MW427.68 g/mol
LogP6.15
Rot. Bonds3

About (1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

(1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 138549282) has the molecular formula C18H14BrClF2N2O and a molecular weight of 427.68 g/mol. Its IUPAC name is (1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID138549282
Molecular FormulaC18H14BrClF2N2O
Molecular Weight427.68 g/mol
Exact Mass425.99
IUPAC Name(1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCC1C[C@H](c2c(Br)cccc2OC(F)F)n2c1nc1ccc(Cl)cc12
InChIInChI=1S/C18H14BrClF2N2O/c1-9-7-14(16-11(19)3-2-4-15(16)25-18(21)22)24-13-8-10(20)5-6-12(13)23-17(9)24/h2-6,8-9,14,18H,7H2,1H3/t9?,14-/m1/s1
InChIKeyWSOCNUHXTRPNTG-IWSPRGBSSA-N
XLogP6.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.68
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,11S)-5-chloro-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 140815188
(3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 131979048
[(1R,11R,12S)-5-chloro-17-(difluoromethoxy)-12λ4-thia-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13,15,17-heptaen-12-ylidene]cyanamide
CID 153284977
ethyl (1S,11R)-5-chloro-18-(difluoromethoxy)-13-oxo-13λ4-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaene-12-carboxylate
CID 140815190
(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 175999013
2-[(1R,3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid
CID 122619860
(1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane
CID 171806201
1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 131964215
(1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 147781350
(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 118156351
(1R,11R)-18-(difluoromethoxy)-5-iodo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171806008
(1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 178039481

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 138549282) is (1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is CC1C[C@H](c2c(Br)cccc2OC(F)F)n2c1nc1ccc(Cl)cc12.
What is the InChIKey of (1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is WSOCNUHXTRPNTG-IWSPRGBSSA-N. The full InChI is InChI=1S/C18H14BrClF2N2O/c1-9-7-14(16-11(19)3-2-4-15(16)25-18(21)22)24-13-8-10(20)5-6-12(13)23-17(9)24/h2-6,8-9,14,18H,7H2,1H3/t9?,14-/m1/s1.
What are the key properties of (1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
(1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 427.68 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 138549282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).