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Chemical ID: 4154003
Chemical ID:
4154003
Name [?]:
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-methylphenoxy)-butanamide
SMILES [?]:
Cc1cccc(c1)OCCCC(=O)Nc2cc(ccc2Cl)C(F)(F)F
InChi [?]:
InChI=1/C18H17ClF3NO2/c1-12-4-2-5-14(10-12)25-9-3-6-17(24)23-16-11-13(18(20,21)22)7-8-15(16)19/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,4,10,3,5,11,18,19,9,7,16,2,17,6,20,15,12,22,21,23,24,25,14,13,8/E:(20,21,22)/rA:25nCCCCCCCOCCCCONCCCCCCClCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s17;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClF3NO2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0002 |
Area: | 567.691 |
Solvation: | -4.19211 |
Coulombic: | -47.0318 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 371.781 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.18 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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