4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid

C9H6F4O3 — CID 175910129

IUPAC4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=Cc1ccc(F)cc1
InChIInChI=1S/C7H5FO.C2HF3O2/c8-7-3-1-6(5-9)2-4-7;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyYVMQRLNGFCNTIV-UHFFFAOYSA-N
MW238.14 g/mol
LogP2.27
Rot. Bonds1

About 4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid

4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 175910129) has the molecular formula C9H6F4O3 and a molecular weight of 238.14 g/mol. Its IUPAC name is 4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid
PubChem CID175910129
Molecular FormulaC9H6F4O3
Molecular Weight238.14 g/mol
Exact Mass238.03
IUPAC Name4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=Cc1ccc(F)cc1
InChIInChI=1S/C7H5FO.C2HF3O2/c8-7-3-1-6(5-9)2-4-7;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyYVMQRLNGFCNTIV-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid (CID 175910129) is 4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=Cc1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is YVMQRLNGFCNTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO.C2HF3O2/c8-7-3-1-6(5-9)2-4-7;3-2(4,5)1(6)7/h1-5H;(H,6,7).
What are the key properties of 4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid?
4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 238.14 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175910129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).