2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol

C23H28F3NOS — CID 90669397

IUPAC2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc2ccsc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C23H28F3NOS/c1-3-5-10-27(11-6-4-2)15-21(28)19-13-16-9-12-29-22(16)20-14-17(23(24,25)26)7-8-18(19)20/h7-9,12-14,21,28H,3-6,10-11,15H2,1-2H3
InChIKeyRKIQEBAQZOIXNY-UHFFFAOYSA-N
MW423.54 g/mol
LogP7.01
Rot. Bonds9

About 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol

2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol (PubChem CID 90669397) has the molecular formula C23H28F3NOS and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol.

Molecular Properties

Compound Name2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol
PubChem CID90669397
Molecular FormulaC23H28F3NOS
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc2ccsc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C23H28F3NOS/c1-3-5-10-27(11-6-4-2)15-21(28)19-13-16-9-12-29-22(16)20-14-17(23(24,25)26)7-8-18(19)20/h7-9,12-14,21,28H,3-6,10-11,15H2,1-2H3
InChIKeyRKIQEBAQZOIXNY-UHFFFAOYSA-N
XLogP7.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
CID 90668912
2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 90668919
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol
CID 90668904
2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol
CID 90669532
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol
CID 90668899
1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol
CID 162746921
1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol
CID 90668926
1-(2-tert-butyl-6-methylquinolin-4-yl)-2-(dibutylamino)ethanol
CID 90669208
2-(dibutylamino)-1-(2,5-dimethylphenyl)ethanol
CID 63472284
(1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 125463788
[3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate
CID 19792903
1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol
CID 90669411

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol?
The IUPAC name of 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol (CID 90669397) is 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol.
What is the SMILES notation for 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol?
The canonical SMILES for 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol is CCCCN(CCCC)CC(O)c1cc2ccsc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol?
The InChIKey is RKIQEBAQZOIXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NOS/c1-3-5-10-27(11-6-4-2)15-21(28)19-13-16-9-12-29-22(16)20-14-17(23(24,25)26)7-8-18(19)20/h7-9,12-14,21,28H,3-6,10-11,15H2,1-2H3.
What are the key properties of 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol?
2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol has a molecular weight of 423.54 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol is sourced from PubChem (CID 90669397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).