1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane

C16H17Br2F3O4 — CID 159278518

IUPAC1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane
SMILESCOc1cc(F)cc(Br)c1O.COc1cc(F)cc(Br)c1OC.[2H]CF
InChIInChI=1S/C8H8BrFO2.C7H6BrFO2.CH3F/c1-11-7-4-5(10)3-6(9)8(7)12-2;1-11-6-3-4(9)2-5(8)7(6)10;1-2/h3-4H,1-2H3;2-3,10H,1H3;1H3/i;;1D
InChIKeyKYPRVRNOYROSTR-PRQZKWGPSA-N
MW491.12 g/mol
LogP5.49
Rot. Bonds3

About 1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane

1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane (PubChem CID 159278518) has the molecular formula C16H17Br2F3O4 and a molecular weight of 491.12 g/mol. Its IUPAC name is 1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane.

Molecular Properties

Compound Name1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane
PubChem CID159278518
Molecular FormulaC16H17Br2F3O4
Molecular Weight491.12 g/mol
Exact Mass488.95
IUPAC Name1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane
SMILESCOc1cc(F)cc(Br)c1O.COc1cc(F)cc(Br)c1OC.[2H]CF
InChIInChI=1S/C8H8BrFO2.C7H6BrFO2.CH3F/c1-11-7-4-5(10)3-6(9)8(7)12-2;1-11-6-3-4(9)2-5(8)7(6)10;1-2/h3-4H,1-2H3;2-3,10H,1H3;1H3/i;;1D
InChIKeyKYPRVRNOYROSTR-PRQZKWGPSA-N
XLogP5.49
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.12
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-fluoro-6-methoxyphenol
CID 58419882
deuterio(fluoro)methane;1,3-dibromo-2-methoxy-5-methylbenzene;2,6-dibromo-4-methylphenol
CID 163588107
3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene
CID 158403015
3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane
CID 161300941
1-bromo-5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzene
CID 84714628
2-bromo-4-(2-hydroxypropan-2-yl)-6-methoxyphenol
CID 15547804
2-bromo-6-methoxy-4-(trifluoromethoxy)phenol
CID 131277927
1-bromo-3,5-difluoro-2-(trideuteriomethoxy)benzene
CID 102571531
1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanol
CID 84706860
2-bromo-4-methoxyphenol;deuterio(fluoro)methane
CID 158022757
4-bromo-2-fluoro-3-(hydroxymethyl)-6-methoxyphenol
CID 117380249
2-bromo-4-[(2,6-dichloro-4-fluoroanilino)methyl]-6-methoxyphenol
CID 83078315

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane?
The IUPAC name of 1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane (CID 159278518) is 1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane.
What is the SMILES notation for 1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane?
The canonical SMILES for 1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane is COc1cc(F)cc(Br)c1O.COc1cc(F)cc(Br)c1OC.[2H]CF.
What is the InChIKey of 1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane?
The InChIKey is KYPRVRNOYROSTR-PRQZKWGPSA-N. The full InChI is InChI=1S/C8H8BrFO2.C7H6BrFO2.CH3F/c1-11-7-4-5(10)3-6(9)8(7)12-2;1-11-6-3-4(9)2-5(8)7(6)10;1-2/h3-4H,1-2H3;2-3,10H,1H3;1H3/i;;1D.
What are the key properties of 1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane?
1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane has a molecular weight of 491.12 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane is sourced from PubChem (CID 159278518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).