6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde

C8H4F3NO4 — CID 171031933

IUPAC6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde
SMILESO=Cc1c(OC(F)F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H4F3NO4/c9-7-4(3-13)6(16-8(10)11)2-1-5(7)12(14)15/h1-3,8H
InChIKeyMGQIZBACQCXBLJ-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.15
Rot. Bonds4

About 6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde

6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde (PubChem CID 171031933) has the molecular formula C8H4F3NO4 and a molecular weight of 235.12 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde
PubChem CID171031933
Molecular FormulaC8H4F3NO4
Molecular Weight235.12 g/mol
Exact Mass235.01
IUPAC Name6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde
SMILESO=Cc1c(OC(F)F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H4F3NO4/c9-7-4(3-13)6(16-8(10)11)2-1-5(7)12(14)15/h1-3,8H
InChIKeyMGQIZBACQCXBLJ-UHFFFAOYSA-N
XLogP2.15
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-methoxy-3-nitrobenzaldehyde
CID 138561888
(E)-3-[3-(difluoromethoxy)-2-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027422
6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid
CID 171031963
3-(difluoromethoxy)-2-fluoro-6-nitrobenzoic acid
CID 171031947
2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide
CID 171027507
3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde
CID 171031916
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid
CID 171027626
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
2,3-dichloro-6-(difluoromethoxy)benzaldehyde
CID 121228172
3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde
CID 171032273
2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde
CID 171005098

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde?
The IUPAC name of 6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde (CID 171031933) is 6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde.
What is the SMILES notation for 6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde?
The canonical SMILES for 6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde is O=Cc1c(OC(F)F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde?
The InChIKey is MGQIZBACQCXBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO4/c9-7-4(3-13)6(16-8(10)11)2-1-5(7)12(14)15/h1-3,8H.
What are the key properties of 6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde?
6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde has a molecular weight of 235.12 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde is sourced from PubChem (CID 171031933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).