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Chemical ID: 4288719
Chemical ID:
4288719
Name [?]:
N-[(4-butoxyphenyl)methyl]-3-chloro-4-fluoro-aniline
SMILES [?]:
CCCCOc1ccc(cc1)CNc2ccc(c(c2)Cl)F
InChi [?]:
InChI=1/C17H19ClFNO/c1-2-3-10-21-15-7-4-13(5-8-15)12-20-14-6-9-17(19)16(18)11-14/h4-9,11,20H,2-3,10,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,8,10,15,7,11,16,4,19,12,9,14,6,18,17,20,21,13,5/E:(4,5)(7,8)/rA:21nCCCCOCCCCCCCNCCCCCCClF/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;d15;s16;d17;d14s18;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19ClFNO |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0488 |
Area: | 532.064 |
Solvation: | -3.2528 |
Coulombic: | -25.2881 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 307.79 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.43 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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