2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile

C24H22F4N2S — CID 59556307

IUPAC2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile
SMILESCCCCC(Cc1ccc(C#N)c(F)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C24H22F4N2S/c1-3-4-5-18(12-16-6-7-19(14-29)21(25)13-16)22-15(2)30-23(31-22)17-8-10-20(11-9-17)24(26,27)28/h6-11,13,18H,3-5,12H2,1-2H3
InChIKeyZKDFIIAVARQYFG-UHFFFAOYSA-N
MW446.51 g/mol
LogP7.66
Rot. Bonds7

About 2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile

2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile (PubChem CID 59556307) has the molecular formula C24H22F4N2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile
PubChem CID59556307
Molecular FormulaC24H22F4N2S
Molecular Weight446.51 g/mol
Exact Mass446.14
IUPAC Name2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile
SMILESCCCCC(Cc1ccc(C#N)c(F)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C24H22F4N2S/c1-3-4-5-18(12-16-6-7-19(14-29)21(25)13-16)22-15(2)30-23(31-22)17-8-10-20(11-9-17)24(26,27)28/h6-11,13,18H,3-5,12H2,1-2H3
InChIKeyZKDFIIAVARQYFG-UHFFFAOYSA-N
XLogP7.66
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile (CID 59556307) is 2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile is CCCCC(Cc1ccc(C#N)c(F)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of 2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile?
The InChIKey is ZKDFIIAVARQYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2S/c1-3-4-5-18(12-16-6-7-19(14-29)21(25)13-16)22-15(2)30-23(31-22)17-8-10-20(11-9-17)24(26,27)28/h6-11,13,18H,3-5,12H2,1-2H3.
What are the key properties of 2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile?
2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile has a molecular weight of 446.51 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]hexyl]benzonitrile is sourced from PubChem (CID 59556307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).