2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid

C8H6ClF4NO2 — CID 90041296

IUPAC2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid
SMILESNc1c(F)cccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C6H5ClFN.C2HF3O2/c7-4-2-1-3-5(8)6(4)9;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7)
InChIKeyFPBFLOCFTNOUBO-UHFFFAOYSA-N
MW259.59 g/mol
LogP2.69
Rot. Bonds

About 2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid

2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid (PubChem CID 90041296) has the molecular formula C8H6ClF4NO2 and a molecular weight of 259.59 g/mol. Its IUPAC name is 2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid
PubChem CID90041296
Molecular FormulaC8H6ClF4NO2
Molecular Weight259.59 g/mol
Exact Mass259.00
IUPAC Name2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid
SMILESNc1c(F)cccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C6H5ClFN.C2HF3O2/c7-4-2-1-3-5(8)6(4)9;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7)
InChIKeyFPBFLOCFTNOUBO-UHFFFAOYSA-N
XLogP2.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.59
LogP ≤ 52.69
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 2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid (CID 90041296) is 2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid is Nc1c(F)cccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid?
The InChIKey is FPBFLOCFTNOUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFN.C2HF3O2/c7-4-2-1-3-5(8)6(4)9;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7).
What are the key properties of 2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid?
2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid has a molecular weight of 259.59 g/mol, XLogP of 2.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90041296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).