Chemical ID: 4749458

COC(=O)c1c(ccs1)Oc2ccc(cc2N)C(F)(F)F
Chemical ID:
4749458
Name [?]:
methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
SMILES [?]:
COC(=O)c1c(ccs1)Oc2ccc(cc2N)C(F)(F)F
InChi [?]:
InChI=1/C13H10F3NO3S/c1-19-12(18)11-10(4-5-21-11)20-9-3-2-7(6-8(9)17)13(14,15)16/h2-6H,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,7,8,15,14,16,11,6,5,3,18,19,20,21,17,4,2,10,9/E:(14,15,16)/rA:21nCOCOCCCCSOCCCCCCNCFFF/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s6;s10;s11;d12;s13;d14;d11s15;s16;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H10F3NO3S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:7.78082
Area:459.136
Solvation:-3.69757
Coulombic:-62.5038
Bond Count [?]
All:22
Single:16
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:317.285
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:2.9
LogP (Chemaxon):2.54

Name Annotations

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Descriptor Annotations

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