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Chemical ID: 5386492
Chemical ID:
5386492
Name [?]:
(2,5-dimethylphenyl)carbamoylmethyl 2-(trifluoromethyl)benzoate
SMILES [?]:
Cc1ccc(c(c1)NC(=O)COC(=O)c2ccccc2C(F)(F)F)C
InChi [?]:
InChI=1/C18H16F3NO3/c1-11-7-8-12(2)15(9-11)22-16(23)10-25-17(24)13-5-3-4-6-14(13)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,17,18,16,19,3,4,7,11,2,5,15,20,6,9,13,21,22,23,24,8,10,14,12/E:(19,20,21)/rA:25nCCCCCCCNCOCOCOCCCCCCCFFFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16F3NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.08462 |
Area: | 528.693 |
Solvation: | -4.13271 |
Coulombic: | -59.0993 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 351.32 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.28 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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