4-fluoroaniline;2,2,2-trifluoroacetic acid

C8H7F4NO2 — CID 71394801

IUPAC4-fluoroaniline;2,2,2-trifluoroacetic acid
SMILESNc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H6FN.C2HF3O2/c7-5-1-3-6(8)4-2-5;3-2(4,5)1(6)7/h1-4H,8H2;(H,6,7)
InChIKeyCJYJJNGIUSCUFX-UHFFFAOYSA-N
MW225.14 g/mol
LogP2.04
Rot. Bonds

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

4-fluoroaniline;2,2,2-trifluoroacetic acid (PubChem CID 71394801) has the molecular formula C8H7F4NO2 and a molecular weight of 225.14 g/mol. Its IUPAC name is 4-fluoroaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-fluoroaniline;2,2,2-trifluoroacetic acid
PubChem CID71394801
Molecular FormulaC8H7F4NO2
Molecular Weight225.14 g/mol
Exact Mass225.04
IUPAC Name4-fluoroaniline;2,2,2-trifluoroacetic acid
SMILESNc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H6FN.C2HF3O2/c7-5-1-3-6(8)4-2-5;3-2(4,5)1(6)7/h1-4H,8H2;(H,6,7)
InChIKeyCJYJJNGIUSCUFX-UHFFFAOYSA-N
XLogP2.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.14
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoroaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-fluoroaniline;2,2,2-trifluoroacetic acid (CID 71394801) is 4-fluoroaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-fluoroaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-fluoroaniline;2,2,2-trifluoroacetic acid is Nc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-fluoroaniline;2,2,2-trifluoroacetic acid?
The InChIKey is CJYJJNGIUSCUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN.C2HF3O2/c7-5-1-3-6(8)4-2-5;3-2(4,5)1(6)7/h1-4H,8H2;(H,6,7).
What are the key properties of 4-fluoroaniline;2,2,2-trifluoroacetic acid?
4-fluoroaniline;2,2,2-trifluoroacetic acid has a molecular weight of 225.14 g/mol, XLogP of 2.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoroaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71394801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).