Chemical ID: 4782557

CC(C)(C)C(=O)C(Cc1c(cccc1Cl)F)C(=O)C(C)(C)C
Chemical ID:
4782557
Name [?]:
4-[(2-chloro-6-fluoro-phenyl)methyl]-2,2,6,6-tetramethyl-heptane-3,5-dione
SMILES [?]:
CC(C)(C)C(=O)C(Cc1c(cccc1Cl)F)C(=O)C(C)(C)C
InChi [?]:
InChI=1/C18H24ClFO2/c1-17(2,3)15(21)12(16(22)18(4,5)6)10-11-13(19)8-7-9-14(11)20/h7-9,12H,10H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,21,22,12,13,11,8,9,7,14,10,5,17,2,19,15,16,6,18/E:(1,2,3,4,5,6)(15,16)(17,18)(21,22)/rA:22nCCCCCOCCCCCCCCClFCOCCCC/rB:s1;s2;s2;s2;d5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s10;s7;d17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H24ClFO2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:7.42602
Area:462.03
Solvation:-4.12472
Coulombic:-19.2465
Bond Count [?]
All:22
Single:17
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:326.833
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.17
LogP (Chemaxon):7.33

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue