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Chemical ID: 4253613
Chemical ID:
4253613
Name [?]:
2-[4-(trifluoromethyl)phenoxy]propanoic acid
SMILES [?]:
CC(C(=O)O)Oc1ccc(cc1)C(F)(F)F
InChi [?]:
InChI=1/C10H9F3O3/c1-6(9(14)15)16-8-4-2-7(3-5-8)10(11,12)13/h2-6H,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,9,11,8,12,2,10,7,3,13,14,15,16,4,5,6/E:(2,3)(4,5)(11,12,13)(14,15)/rA:16cCCCOOOCCCCCCCFFF/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;d10;d7s11;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9F3O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.6786 |
Area: | 377.888 |
Solvation: | -3.7686 |
Coulombic: | -53.8947 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 234.172 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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