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4-Trifluoroacetylaniline

CAT: 0572-TRC-T786880-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-T786880-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
23516-79-2
Synonyms
4-Trifluoroacetylaniline
Hazard Statement
No Data Available
Smiles
Nc1ccc(cc1)C(=O)C(F)(F)F
Molecular Formula
C8 H6 F3 N O
Molecular Weight
189.135
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2
Additionnal Information
IUPAC name: 1-(4-aminophenyl)-2,2,2-trifluoroethanone
Shipping Conditions
Room Temperature

Chemical Information

4-Trifluoroacetylaniline
CAS Number23516-79-2
PubChem CID90138
IUPAC Name1-(4-aminophenyl)-2,2,2-trifluoroethanone
Molecular FormulaC8H6F3NO
Molecular Weight189.13
XLogP1.5
Topological Polar Surface Area43.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity194
SMILES
C1=CC(=CC=C1C(=O)C(F)(F)F)N
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2
InChIKey
GHGLSQSKVJUUNZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Trifluoroacetylaniline
CAS: 23516-79-2
CID: 90138
Formula: C8H6F3NO
MW: 189.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight189.13
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass189.04014830
Monoisotopic Mass189.04014830
Topological Polar Surface Area43.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity194
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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