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Chemical ID: 5233535
Chemical ID:
5233535
Name [?]:
4-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2,4-trimethyl-pentane
SMILES [?]:
CC(C)(C)CC(C)(C)c1ccc(cc1)OCc2cccc(c2)F
InChi [?]:
InChI=1/C21H27FO/c1-20(2,3)15-21(4,5)17-9-11-19(12-10-17)23-14-16-7-6-8-18(22)13-16/h6-13H,14-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,19,18,20,10,14,11,13,22,16,5,17,9,21,12,2,6,23,15/E:(1,2,3)(4,5)(9,10)(11,12)/rA:23nCCCCCCCCCCCCCCOCCCCCCCF/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;d9s13;s12;s15;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27FO |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.275 |
Area: | 527.52 |
Solvation: | -2.91305 |
Coulombic: | -15.5554 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 314.437 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.88 |
LogP (Chemaxon): | 6.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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