2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole

C25H26F5NOS — CID 146335254

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole
SMILESCCCC1CCC(CCc2ccc3nc(C(F)(F)Oc4cc(F)c(F)c(F)c4)sc3c2)CC1
InChIInChI=1S/C25H26F5NOS/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-11-21-22(12-17)33-24(31-21)25(29,30)32-18-13-19(26)23(28)20(27)14-18/h10-16H,2-9H2,1H3
InChIKeyNIPMDMDPNRLCIV-UHFFFAOYSA-N
MW483.55 g/mol
LogP8.38
Rot. Bonds8

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole (PubChem CID 146335254) has the molecular formula C25H26F5NOS and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole
PubChem CID146335254
Molecular FormulaC25H26F5NOS
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole
SMILESCCCC1CCC(CCc2ccc3nc(C(F)(F)Oc4cc(F)c(F)c(F)c4)sc3c2)CC1
InChIInChI=1S/C25H26F5NOS/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-11-21-22(12-17)33-24(31-21)25(29,30)32-18-13-19(26)23(28)20(27)14-18/h10-16H,2-9H2,1H3
InChIKeyNIPMDMDPNRLCIV-UHFFFAOYSA-N
XLogP8.38
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-phenyl-1,3-benzothiazole
CID 146335326
6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335258
5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane
CID 162239496
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate
CID 146335255
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 146335262
4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176548
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335040
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335481
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 134222817
6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole
CID 146335240

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole (CID 146335254) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole is CCCC1CCC(CCc2ccc3nc(C(F)(F)Oc4cc(F)c(F)c(F)c4)sc3c2)CC1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole?
The InChIKey is NIPMDMDPNRLCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5NOS/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-11-21-22(12-17)33-24(31-21)25(29,30)32-18-13-19(26)23(28)20(27)14-18/h10-16H,2-9H2,1H3.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole has a molecular weight of 483.55 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146335254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).