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Chemical ID: 4717618
Chemical ID:
4717618
Name [?]:
N-isopropyl-4-(2,2,2-trifluoroacetyl)-benzamide
SMILES [?]:
CC(C)NC(=O)c1ccc(cc1)C(=O)C(F)(F)F
InChi [?]:
InChI=1/C12H12F3NO2/c1-7(2)16-11(18)9-5-3-8(4-6-9)10(17)12(13,14)15/h3-7H,1-2H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,3,9,11,8,12,2,10,7,13,5,15,16,17,18,4,14,6/E:(1,2)(3,4)(5,6)(13,14,15)/rA:18nCCCNCOCCCCCCCOCFFF/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12F3NO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.8542 |
Area: | 421.112 |
Solvation: | -2.67359 |
Coulombic: | -51.1325 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 259.224 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.85 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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