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Chemical ID: 6182201
Chemical ID:
6182201
Name [?]:
N-[(4-bromophenyl)methyleneaminocarbamoylmethyl]-2-(trifluoromethyl)benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)NCC(=O)NN=Cc2ccc(cc2)Br)C(F)(F)F
InChi [?]:
InChI=1/C17H13BrF3N3O2/c18-12-7-5-11(6-8-12)9-23-24-15(25)10-22-16(26)13-3-1-2-4-14(13)17(19,20)21/h1-9H,10H2,(H,22,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,17,21,18,20,15,10,16,19,5,4,11,7,23,22,24,25,26,9,14,13,12,8/E:(5,6)(7,8)(19,20,21)/rA:26nCCCCCCCONCCONNCCCCCCCBrCFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrF3N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11354 |
Area: | 563.91 |
Solvation: | -4.98421 |
Coulombic: | -59.0059 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 428.203 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.89 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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