2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid

C8H6ClF4NO2 — CID 163196640

IUPAC2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid
SMILESNc1cccc(F)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C6H5ClFN.C2HF3O2/c7-6-4(8)2-1-3-5(6)9;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7)
InChIKeySFWNZJPCRLAKNH-UHFFFAOYSA-N
MW259.59 g/mol
LogP2.69
Rot. Bonds

About 2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid

2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid (PubChem CID 163196640) has the molecular formula C8H6ClF4NO2 and a molecular weight of 259.59 g/mol. Its IUPAC name is 2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid
PubChem CID163196640
Molecular FormulaC8H6ClF4NO2
Molecular Weight259.59 g/mol
Exact Mass259.00
IUPAC Name2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid
SMILESNc1cccc(F)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C6H5ClFN.C2HF3O2/c7-6-4(8)2-1-3-5(6)9;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7)
InChIKeySFWNZJPCRLAKNH-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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Related Compounds

4-Chlorobenzenediazonium;2,2,2-trifluoroacetate
CID 134929742
Trifluoroacetic acid--4-fluoroaniline (1/1)
CID 71394801
2,3-Difluoroaniline;2,2,2-trifluoroacetic acid
CID 68707258
3,4-Dichloroaniline;2,2,2-trifluoroacetic acid
CID 69030073
Aniline;2,2,2-trifluoroacetic acid
CID 69208428
(2,4,6-Trichlorophenyl)azanium;2,2,2-trifluoroacetate
CID 71673342
2,3-Dichloroaniline trifluoroacetate
CID 86645662
N,2-dichloroaniline;2,2,2-trifluoroacetic acid
CID 88141950
2,6-Difluoroaniline;2,2,2-trifluoroacetic acid
CID 90040462
2-Chloro-6-fluoroaniline;2,2,2-trifluoroacetic acid
CID 90041296
(2,3-Dichlorophenyl)azanium;2,2,2-trifluoroacetate
CID 142237760
Difluoro(phenyl)azanium;2,2,2-trifluoroacetate
CID 143837038

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid (CID 163196640) is 2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid is Nc1cccc(F)c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid?
The InChIKey is SFWNZJPCRLAKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFN.C2HF3O2/c7-6-4(8)2-1-3-5(6)9;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7).
What are the key properties of 2-chloro-3-fluoroaniline;2,2,2-trifluoroacetic acid?
2-chloro-3-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-3-fluoroaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163196640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).