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Chemical ID: 3991225
Chemical ID:
3991225
Name [?]:
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitrido-propanamide
SMILES [?]:
c1cc(c(cc1C(F)(F)F)NC(=O)CC#N)Cl
InChi [?]:
InChI=1/C10H6ClF3N2O/c11-7-2-1-6(10(12,13)14)5-8(7)16-9(17)3-4-15/h1-2,5H,3H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,14,15,5,6,3,4,12,7,17,8,9,10,16,11,13/E:(12,13,14)/rA:17nCCCCCCCFFFNCOCCNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s11;d12;s12;s14;t15;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H6ClF3N2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.46007 |
Area: | 410.499 |
Solvation: | -3.8024 |
Coulombic: | -39.8395 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 262.615 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.14 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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