2-(2-aminophenyl)-2,2-difluoroacetyl fluoride

C8H6F3NO — CID 175416432

IUPAC2-(2-aminophenyl)-2,2-difluoroacetyl fluoride
SMILESNc1ccccc1C(F)(F)C(=O)F
InChIInChI=1S/C8H6F3NO/c9-7(13)8(10,11)5-3-1-2-4-6(5)12/h1-4H,12H2
InChIKeyNZJMBIKAFJXCAB-UHFFFAOYSA-N
MW189.14 g/mol
LogP1.86
Rot. Bonds2

About 2-(2-aminophenyl)-2,2-difluoroacetyl fluoride

2-(2-aminophenyl)-2,2-difluoroacetyl fluoride (PubChem CID 175416432) has the molecular formula C8H6F3NO and a molecular weight of 189.14 g/mol. Its IUPAC name is 2-(2-aminophenyl)-2,2-difluoroacetyl fluoride.

Molecular Properties

Compound Name2-(2-aminophenyl)-2,2-difluoroacetyl fluoride
PubChem CID175416432
Molecular FormulaC8H6F3NO
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name2-(2-aminophenyl)-2,2-difluoroacetyl fluoride
SMILESNc1ccccc1C(F)(F)C(=O)F
InChIInChI=1S/C8H6F3NO/c9-7(13)8(10,11)5-3-1-2-4-6(5)12/h1-4H,12H2
InChIKeyNZJMBIKAFJXCAB-UHFFFAOYSA-N
XLogP1.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-2,2-difluoroacetyl fluoride
CID 118255532
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CID 167085187
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CID 174841503
benzene-1,2-diamine;carbonic acid
CID 22256139
2-amino-6-(trifluoromethyl)benzoic acid;trihydrate
CID 44784805
2-tert-butylaniline
CID 159041627
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CID 87432077
[2-(trifluoromethyl)phenyl] 2-aminobenzoate
CID 57484622
N-(2-aminophenyl)-2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)acetamide
CID 101057684
1-(2-aminophenyl)ethane-1,1-disulfonic acid
CID 87755630
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
2-amino-6-(trifluoromethyl)phenol
CID 22272746

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-2,2-difluoroacetyl fluoride?
The IUPAC name of 2-(2-aminophenyl)-2,2-difluoroacetyl fluoride (CID 175416432) is 2-(2-aminophenyl)-2,2-difluoroacetyl fluoride.
What is the SMILES notation for 2-(2-aminophenyl)-2,2-difluoroacetyl fluoride?
The canonical SMILES for 2-(2-aminophenyl)-2,2-difluoroacetyl fluoride is Nc1ccccc1C(F)(F)C(=O)F.
What is the InChIKey of 2-(2-aminophenyl)-2,2-difluoroacetyl fluoride?
The InChIKey is NZJMBIKAFJXCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO/c9-7(13)8(10,11)5-3-1-2-4-6(5)12/h1-4H,12H2.
What are the key properties of 2-(2-aminophenyl)-2,2-difluoroacetyl fluoride?
2-(2-aminophenyl)-2,2-difluoroacetyl fluoride has a molecular weight of 189.14 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-2,2-difluoroacetyl fluoride is sourced from PubChem (CID 175416432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).