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Chemical ID: 4705397
Chemical ID:
4705397
Name [?]:
5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
SMILES [?]:
C1CN=C(C=CN1)C(F)(F)F
InChi [?]:
InChI=1/C6H7F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,10H,3-4H2
InChi Info:
AuxInfo=1/0/N:5,6,1,2,4,8,9,10,11,7,3/E:(7,8,9)/rA:11nCCNCCCNCFFF/rB:s1;s2;d3;s4;d5;s1s6;s4;s8;s8;s8;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H7F3N2 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.07079 |
Area: | 277.29 |
Solvation: | -1.86145 |
Coulombic: | -36.8633 |
Bond Count [?]
All: | 11 |
Single: | 9 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 164.128 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.85 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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