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N-Formylfluoxetine

CAT: 0572-TRC-F699005-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F699005-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
199188-97-1
Synonyms
N-Formylfluoxetine
Hazard Statement
Harmful if swallowed; UN number: UN3082; Packing Group: III
Purity
>95% (HPLC)
Smiles
CN(CCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2)C=O
Molecular Formula
C18 H18 F3 N O2
Molecular Weight
337.34
InChI
InChI=1S/C18H18F3NO2/c1-22(13-23)12-11-17(14-5-3-2-4-6-14)24-16-9-7-15(8-10-16)18(19,20)21/h2-10,13,17H,11-12H2,1H3
Additionnal Information
IUPAC name: N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]formamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

n-Formylfluoxetine
CAS Number199188-97-1
PubChem CID21904167
IUPAC NameN-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]formamide
Molecular FormulaC18H18F3NO2
Molecular Weight337.3
XLogP4
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity375
SMILES
CN(CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F)C=O
InChI
InChI=1S/C18H18F3NO2/c1-22(13-23)12-11-17(14-5-3-2-4-6-14)24-16-9-7-15(8-10-16)18(19,20)21/h2-10,13,17H,11-12H2,1H3
InChIKey
UBNTUJKGUJSBFQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of n-Formylfluoxetine
CAS: 199188-97-1
CID: 21904167
Formula: C18H18F3NO2
MW: 337.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight337.3
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass337.12896330
Monoisotopic Mass337.12896330
Topological Polar Surface Area29.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity375
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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