Chemical ID: 4086192

CCOC(=O)C(=C(C(F)(F)F)N)C#N
Chemical ID:
4086192
Name [?]:
ethyl 3-amino-2-cyano-4,4,4-trifluoro-but-2-enoate
SMILES [?]:
CCOC(=O)C(=C(C(F)(F)F)N)C#N
InChi [?]:
InChI=1/C7H7F3N2O2/c1-2-14-6(13)4(3-11)5(12)7(8,9)10/h2,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,6,7,4,8,9,10,11,14,12,5,3/E:(8,9,10)/rA:14nCCOCOCCCFFFNCN/rB:s1;s2;s3;d4;s4;w6;s7;s8;s8;s8;s7;s6;t13;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C7H7F3N2O2
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:6.25663
Area:354.307
Solvation:-2.60106
Coulombic:-56.5045
Bond Count [?]
All:13
Single:10
Double:2
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:208.138
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.36
LogP (Chemaxon):-0.15

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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