2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole

C25H29F2NS — CID 67808886

IUPAC2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole
SMILESCCCCC1CCC(c2ccc(CCc3nc4ccc(F)cc4s3)c(F)c2)CC1
InChIInChI=1S/C25H29F2NS/c1-2-3-4-17-5-7-18(8-6-17)20-10-9-19(22(27)15-20)11-14-25-28-23-13-12-21(26)16-24(23)29-25/h9-10,12-13,15-18H,2-8,11,14H2,1H3
InChIKeyQYURIGNGWOUTNR-UHFFFAOYSA-N
MW413.58 g/mol
LogP7.82
Rot. Bonds7

About 2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole

2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole (PubChem CID 67808886) has the molecular formula C25H29F2NS and a molecular weight of 413.58 g/mol. Its IUPAC name is 2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole
PubChem CID67808886
Molecular FormulaC25H29F2NS
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole
SMILESCCCCC1CCC(c2ccc(CCc3nc4ccc(F)cc4s3)c(F)c2)CC1
InChIInChI=1S/C25H29F2NS/c1-2-3-4-17-5-7-18(8-6-17)20-10-9-19(22(27)15-20)11-14-25-28-23-13-12-21(26)16-24(23)29-25/h9-10,12-13,15-18H,2-8,11,14H2,1H3
InChIKeyQYURIGNGWOUTNR-UHFFFAOYSA-N
XLogP7.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
1-[2-(4-butylcyclohexyl)ethyl]-2,4-difluorobenzene
CID 18610847
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 54522843
2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54379850
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene
CID 22437512
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
4-(4-butylcyclohexyl)-1-(2,2-difluoroethenyl)-2-fluorobenzene
CID 19842847
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
4-chloro-2-fluoro-1-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 23298836

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole (CID 67808886) is 2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole is CCCCC1CCC(c2ccc(CCc3nc4ccc(F)cc4s3)c(F)c2)CC1.
What is the InChIKey of 2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole?
The InChIKey is QYURIGNGWOUTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NS/c1-2-3-4-17-5-7-18(8-6-17)20-10-9-19(22(27)15-20)11-14-25-28-23-13-12-21(26)16-24(23)29-25/h9-10,12-13,15-18H,2-8,11,14H2,1H3.
What are the key properties of 2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole?
2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole has a molecular weight of 413.58 g/mol, XLogP of 7.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethyl]-6-fluoro-1,3-benzothiazole is sourced from PubChem (CID 67808886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).