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Chemical ID: 6670834
Chemical ID:
6670834
Name [?]:
isopropenyl 3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]propanoate
SMILES [?]:
CC(=C)OC(=O)CCOC(=O)Nc1cccc(c1)C(F)(F)F
InChi [?]:
InChI=1/C14H14F3NO4/c1-9(2)22-12(19)6-7-21-13(20)18-11-5-3-4-10(8-11)14(15,16)17/h3-5,8H,1,6-7H2,2H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:3,1,15,16,14,7,8,18,2,17,13,5,10,19,20,21,22,12,6,11,9,4/E:(15,16,17)/rA:22nCCCOCOCCOCONCCCCCCCFFF/rB:s1;d2;s2;s4;d5;s5;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14F3NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.46106 |
Area: | 510.123 |
Solvation: | -3.292 |
Coulombic: | -69.2289 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 317.26 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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