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Chemical ID: 4153902
Chemical ID:
4153902
Name [?]:
4-(4-chlorophenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]-butanamide
SMILES [?]:
c1cc(ccc1OCCCC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Cl
InChi [?]:
InChI=1/C17H14Cl2F3NO2/c18-11-3-6-13(7-4-11)25-9-1-2-16(24)23-12-5-8-15(19)14(10-12)17(20,21)22/h3-8,10H,1-2,9H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:9,10,2,4,15,1,5,16,8,19,3,14,6,18,17,11,20,25,24,21,22,23,13,12,7/E:(3,4)(6,7)(20,21,22)/rA:25nCCCCCCOCCCCONCCCCCCCFFFClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14Cl2F3NO2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0892 |
Area: | 581.442 |
Solvation: | -4.4469 |
Coulombic: | -46.0311 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.199 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.36 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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