(4-methoxyanilino) 2,2,2-trifluoroacetate

C9H8F3NO3 — CID 87301067

IUPAC(4-methoxyanilino) 2,2,2-trifluoroacetate
SMILESCOc1ccc(NOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO3/c1-15-7-4-2-6(3-5-7)13-16-8(14)9(10,11)12/h2-5,13H,1H3
InChIKeyAJJUSKUKUKKFOT-UHFFFAOYSA-N
MW235.16 g/mol
LogP2.13
Rot. Bonds3

About (4-methoxyanilino) 2,2,2-trifluoroacetate

(4-methoxyanilino) 2,2,2-trifluoroacetate (PubChem CID 87301067) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is (4-methoxyanilino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-methoxyanilino) 2,2,2-trifluoroacetate
PubChem CID87301067
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name(4-methoxyanilino) 2,2,2-trifluoroacetate
SMILESCOc1ccc(NOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO3/c1-15-7-4-2-6(3-5-7)13-16-8(14)9(10,11)12/h2-5,13H,1H3
InChIKeyAJJUSKUKUKKFOT-UHFFFAOYSA-N
XLogP2.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate
CID 87974565
N,4-dimethoxyaniline
CID 23340556
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 158094253
1,3-bis(4-methoxyphenyl)urea
CID 139045428
[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate
CID 91200524
2,2-difluoro-3-hydroxy-N-(4-methoxyphenyl)propanamide
CID 139665561
2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid
CID 105484472
N-[chloro(trichloromethyl)phosphoryl]-4-methoxyaniline
CID 3263552
1-ethyl-2-(4-methoxyphenyl)-1-methylhydrazine;2,2,2-trifluoroacetic acid
CID 173146876
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865
anisole;2,2,2-trifluoroacetic acid
CID 66633105
3,3,3-trifluoro-2,2-bis(4-methoxyanilino)-N-(4-methoxyphenyl)propanamide
CID 2380112

Frequently Asked Questions

What is the IUPAC name of (4-methoxyanilino) 2,2,2-trifluoroacetate?
The IUPAC name of (4-methoxyanilino) 2,2,2-trifluoroacetate (CID 87301067) is (4-methoxyanilino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-methoxyanilino) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-methoxyanilino) 2,2,2-trifluoroacetate is COc1ccc(NOC(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyanilino) 2,2,2-trifluoroacetate?
The InChIKey is AJJUSKUKUKKFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-15-7-4-2-6(3-5-7)13-16-8(14)9(10,11)12/h2-5,13H,1H3.
What are the key properties of (4-methoxyanilino) 2,2,2-trifluoroacetate?
(4-methoxyanilino) 2,2,2-trifluoroacetate has a molecular weight of 235.16 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyanilino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 87301067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).