aniline;2,2,2-trifluoroacetic acid

C8H8F3NO2 — CID 69208428

IUPACaniline;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7N.C2HF3O2/c7-6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-5H,7H2;(H,6,7)
InChIKeyKLWPBYLRAPLEJH-UHFFFAOYSA-N
MW207.15 g/mol
LogP1.90
Rot. Bonds

About aniline;2,2,2-trifluoroacetic acid

aniline;2,2,2-trifluoroacetic acid (PubChem CID 69208428) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameaniline;2,2,2-trifluoroacetic acid
PubChem CID69208428
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Nameaniline;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7N.C2HF3O2/c7-6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-5H,7H2;(H,6,7)
InChIKeyKLWPBYLRAPLEJH-UHFFFAOYSA-N
XLogP1.90
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.90
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 aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of aniline;2,2,2-trifluoroacetic acid (CID 69208428) is aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for aniline;2,2,2-trifluoroacetic acid is Nc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of aniline;2,2,2-trifluoroacetic acid?
The InChIKey is KLWPBYLRAPLEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C2HF3O2/c7-6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-5H,7H2;(H,6,7).
What are the key properties of aniline;2,2,2-trifluoroacetic acid?
aniline;2,2,2-trifluoroacetic acid has a molecular weight of 207.15 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69208428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).