3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane

C16H15Br2F3O3 — CID 161300941

IUPAC3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane
SMILESCOc1c(Br)ccc(F)c1C=O.COc1cc(F)ccc1Br.[2H]CF
InChIInChI=1S/C8H6BrFO2.C7H6BrFO.CH3F/c1-12-8-5(4-11)7(10)3-2-6(8)9;1-10-7-4-5(9)2-3-6(7)8;1-2/h2-4H,1H3;2-4H,1H3;1H3/i;;1D
InChIKeyVHPKFDMOKYUYHZ-PRQZKWGPSA-N
MW473.10 g/mol
LogP5.59
Rot. Bonds3

About 3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane

3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane (PubChem CID 161300941) has the molecular formula C16H15Br2F3O3 and a molecular weight of 473.10 g/mol. Its IUPAC name is 3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane.

Molecular Properties

Compound Name3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane
PubChem CID161300941
Molecular FormulaC16H15Br2F3O3
Molecular Weight473.10 g/mol
Exact Mass470.94
IUPAC Name3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane
SMILESCOc1c(Br)ccc(F)c1C=O.COc1cc(F)ccc1Br.[2H]CF
InChIInChI=1S/C8H6BrFO2.C7H6BrFO.CH3F/c1-12-8-5(4-11)7(10)3-2-6(8)9;1-10-7-4-5(9)2-3-6(7)8;1-2/h2-4H,1H3;2-4H,1H3;1H3/i;;1D
InChIKeyVHPKFDMOKYUYHZ-PRQZKWGPSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.10
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-difluorophenyl)-4,5-dimethoxybenzaldehyde
CID 82039124
1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane
CID 159278518
3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde
CID 11265458
2,3-dibromo-5,6-dimethoxybenzaldehyde
CID 7172125
4-fluoro-2-methoxybenzaldehyde
CID 2774537
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736
1-bromo-4-fluoro-2,3-dimethoxybenzene
CID 58420229
1-bromo-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-methoxybenzene
CID 130290825
2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde
CID 23352384
(2-bromo-5-fluorophenyl)-(5-chloro-2-methoxyphenyl)methanone
CID 104544915
4-fluoro-2-(3-fluoro-4-methoxyphenyl)benzaldehyde
CID 114060111
4-fluoro-3-formyl-2-methoxybenzoyl chloride
CID 171009671

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane?
The IUPAC name of 3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane (CID 161300941) is 3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane.
What is the SMILES notation for 3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane?
The canonical SMILES for 3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane is COc1c(Br)ccc(F)c1C=O.COc1cc(F)ccc1Br.[2H]CF.
What is the InChIKey of 3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane?
The InChIKey is VHPKFDMOKYUYHZ-PRQZKWGPSA-N. The full InChI is InChI=1S/C8H6BrFO2.C7H6BrFO.CH3F/c1-12-8-5(4-11)7(10)3-2-6(8)9;1-10-7-4-5(9)2-3-6(7)8;1-2/h2-4H,1H3;2-4H,1H3;1H3/i;;1D.
What are the key properties of 3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane?
3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane has a molecular weight of 473.10 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-fluoro-2-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;deuterio(fluoro)methane is sourced from PubChem (CID 161300941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).