4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde

C14H7F4NO3 — CID 176730070

IUPAC4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde
SMILESO=Cc1ccc(-c2cccc(C(F)(F)F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H7F4NO3/c15-13-10(2-1-3-11(13)14(16,17)18)8-4-5-9(7-20)12(6-8)19(21)22/h1-7H
InChIKeyVYILLNLRRGDVHB-UHFFFAOYSA-N
MW313.21 g/mol
LogP4.23
Rot. Bonds3

About 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde

4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde (PubChem CID 176730070) has the molecular formula C14H7F4NO3 and a molecular weight of 313.21 g/mol. Its IUPAC name is 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde
PubChem CID176730070
Molecular FormulaC14H7F4NO3
Molecular Weight313.21 g/mol
Exact Mass313.04
IUPAC Name4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde
SMILESO=Cc1ccc(-c2cccc(C(F)(F)F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H7F4NO3/c15-13-10(2-1-3-11(13)14(16,17)18)8-4-5-9(7-20)12(6-8)19(21)22/h1-7H
InChIKeyVYILLNLRRGDVHB-UHFFFAOYSA-N
XLogP4.23
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde?
The IUPAC name of 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde (CID 176730070) is 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde.
What is the SMILES notation for 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde?
The canonical SMILES for 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde is O=Cc1ccc(-c2cccc(C(F)(F)F)c2F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde?
The InChIKey is VYILLNLRRGDVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4NO3/c15-13-10(2-1-3-11(13)14(16,17)18)8-4-5-9(7-20)12(6-8)19(21)22/h1-7H.
What are the key properties of 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde?
4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde has a molecular weight of 313.21 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde is sourced from PubChem (CID 176730070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).