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Chemical ID: 5567281
Chemical ID:
5567281
Name [?]:
4-[4-(trifluoromethyl)phenyl]aminopent-3-en-2-one
SMILES [?]:
CC(=CC(=O)C)Nc1ccc(cc1)C(F)(F)F
InChi [?]:
InChI=1/C12H12F3NO/c1-8(7-9(2)17)16-11-5-3-10(4-6-11)12(13,14)15/h3-7,16H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,6,10,12,9,13,3,2,4,11,8,14,15,16,17,7,5/E:(3,4)(5,6)(13,14,15)/rA:17nCCCCOCNCCCCCCCFFF/rB:s1;w2;s3;d4;s4;s2;s7;s8;d9;s10;d11;d8s12;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12F3NO |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.23214 |
Area: | 399.899 |
Solvation: | -2.76534 |
Coulombic: | -36.8404 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 243.225 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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