Chemical ID: 7158622

Cc1c(c(nn1CCC(=O)NC(C)C2CCCO2)C(F)(F)F)Br
Chemical ID:
7158622
Name [?]:
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-tetrahydrofuran-2-ylethyl)propanamide
SMILES [?]:
Cc1c(c(nn1CCC(=O)NC(C)C2CCCO2)C(F)(F)F)Br
InChi [?]:
InChI=1/C14H19BrF3N3O2/c1-8(10-4-3-7-23-10)19-11(22)5-6-21-9(2)12(15)13(20-21)14(16,17)18/h8,10H,3-7H2,1-2H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:13,1,16,15,8,7,17,12,2,14,9,3,4,19,23,20,21,22,11,5,6,10,18/E:(16,17,18)/rA:23cCCCCNNCCCONCCCCCCOCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s12;s14;s15;s16;s14s17;s4;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H19BrF3N3O2
All Atoms:42
Heavy Atoms:23
Chiral Atoms:2
ZAP Information [?]
Total:9.37365
Area:531.516
Solvation:-3.91424
Coulombic:-51.4801
Bond Count [?]
All:24
Single:21
Double:3
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:398.219
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.54
LogP (Chemaxon):2.16

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue