Chemical ID: 6627026

CCOC(=O)c1cnn(c1C(F)(F)F)c2cccc(c2)Cl
Chemical ID:
6627026
Name [?]:
ethyl 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1cnn(c1C(F)(F)F)c2cccc(c2)Cl
InChi [?]:
InChI=1/C13H10ClF3N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-4-8(14)6-9/h3-7H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,18,16,20,7,19,15,6,10,4,11,21,12,13,14,8,9,5,3/E:(15,16,17)/rA:21nCCOCOCCNNCCFFFCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;s11;s11;s9;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H10ClF3N2O2
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:8.83493
Area:465.088
Solvation:-2.79226
Coulombic:-42.9583
Bond Count [?]
All:22
Single:16
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:318.679
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.0
LogP (Chemaxon):3.06

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Descriptor Annotations

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