Chemical ID: 4375245

c1cc(c(cc1C(F)(F)F)N2C(=O)C3CCCCC3C2=O)Cl
Chemical ID:
4375245
Name [?]:
2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILES [?]:
c1cc(c(cc1C(F)(F)F)N2C(=O)C3CCCCC3C2=O)Cl
InChi [?]:
InChI=1/C15H13ClF3NO2/c16-11-6-5-8(15(17,18)19)7-12(11)20-13(21)9-3-1-2-4-10(9)14(20)22/h5-7,9-10H,1-4H2
InChi Info:
AuxInfo=1/0/N:16,17,15,18,1,2,5,6,14,19,3,4,12,20,7,22,8,9,10,11,13,21/E:(1,2)(3,4)(9,10)(13,14)(17,18,19)(21,22)/rA:22cCCCCCCCFFFNCOCCCCCCCOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s11;d12;s12;s14;s15;s16;s17;s14s18;s11s19;d20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H13ClF3NO2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:2
ZAP Information [?]
Total:8.00039
Area:452.724
Solvation:-3.31772
Coulombic:-42.7292
Bond Count [?]
All:24
Single:19
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:331.717
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.67
LogP (Chemaxon):3.67

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