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Chemical ID: 4057414
Chemical ID:
4057414
Name [?]:
3-(2,5-difluorophenyl)-1-pentyl-urea
SMILES [?]:
CCCCCNC(=O)Nc1cc(ccc1F)F
InChi [?]:
InChI=1/C12H16F2N2O/c1-2-3-4-7-15-12(17)16-11-8-9(13)5-6-10(11)14/h5-6,8H,2-4,7H2,1H3,(H2,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,13,14,5,11,12,15,10,7,17,16,6,9,8/rA:17nCCCCCNCONCCCCCCFF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16F2N2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.98069 |
Area: | 436.07 |
Solvation: | -2.92105 |
Coulombic: | -42.6684 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 242.265 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.16 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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