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Chemical ID: 5512006
Chemical ID:
5512006
Name [?]:
3-chloro-4-[(2-fluorophenyl)methoxy]benzonitrile
SMILES [?]:
c1ccc(c(c1)COc2ccc(cc2Cl)C#N)F
InChi [?]:
InChI=1/C14H9ClFNO/c15-12-7-10(8-17)5-6-14(12)18-9-11-3-1-2-4-13(11)16/h1-7H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,11,10,13,16,7,12,5,14,4,9,15,18,17,8/rA:18nCCCCCCCOCCCCCCClCNF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;t16;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9ClFNO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.30964 |
Area: | 447.663 |
Solvation: | -2.88193 |
Coulombic: | -17.1116 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 261.678 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.15 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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