Chemical ID: 6918104

CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O
Chemical ID:
6918104
Name [?]:
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES [?]:
CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O
InChi [?]:
InChI=1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,21,5,11,7,15,13,2,20,17,22,4,3,10,24,23,9,6,14,8,16,12,25/rA:25cCCCCCNCNFCCNCNCNCCCCCCFFO/rB:s1;s2;s3;d4;s5;d6;d3s7;s4;s2;s10;s11;s12;d13;s14;s12d15;s10;s17;d18;s19;d20;d17s21;s22;s20;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H14F3N5O
All Atoms:39
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:6.15741
Area:469.802
Solvation:-5.58763
Coulombic:-47.0472
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:349.311
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:0.97
LogP (Chemaxon):1.61

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