Chemical ID: 4072155

CN1CCCN(CC1)S(=O)(=O)c2ccccc2OC(F)(F)F
Chemical ID:
4072155
Name [?]:
1-methyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepane
SMILES [?]:
CN1CCCN(CC1)S(=O)(=O)c2ccccc2OC(F)(F)F
InChi [?]:
InChI=1/C13H17F3N2O3S/c1-17-7-4-8-18(10-9-17)22(19,20)12-6-3-2-5-11(12)21-13(14,15)16/h2-3,5-6H,4,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,4,16,13,3,5,8,7,17,12,19,20,21,22,2,6,10,11,18,9/E:(14,15,16)(19,20)/CRV:22.6/rA:22cCNCCCNCCSOOCCCCCCOCFFF/rB:s1;s2;s3;s4;s5;s6;s2s7;s6;d9;d9;s9;s12;d13;s14;d15;d12s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H17F3N2O3S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:2
ZAP Information [?]
Total:8.86693
Area:450.383
Solvation:-2.39264
Coulombic:-44.7086
Bond Count [?]
All:23
Single:18
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:338.347
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.28
LogP (Chemaxon):1.68

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Descriptor Annotations

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