1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene

C22H28ClF3OS — CID 158068175

IUPAC1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene
SMILESCC(F)C(F)(F)COc1ccccc1C(C)(C)C.CCSc1ccc(Cl)cc1
InChIInChI=1S/C14H19F3O.C8H9ClS/c1-10(15)14(16,17)9-18-12-8-6-5-7-11(12)13(2,3)4;1-2-10-8-5-3-7(9)4-6-8/h5-8,10H,9H2,1-4H3;3-6H,2H2,1H3
InChIKeyFLMLRUJHWSQZNK-UHFFFAOYSA-N
MW432.98 g/mol
LogP7.81
Rot. Bonds6

About 1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene

1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene (PubChem CID 158068175) has the molecular formula C22H28ClF3OS and a molecular weight of 432.98 g/mol. Its IUPAC name is 1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene
PubChem CID158068175
Molecular FormulaC22H28ClF3OS
Molecular Weight432.98 g/mol
Exact Mass432.15
IUPAC Name1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene
SMILESCC(F)C(F)(F)COc1ccccc1C(C)(C)C.CCSc1ccc(Cl)cc1
InChIInChI=1S/C14H19F3O.C8H9ClS/c1-10(15)14(16,17)9-18-12-8-6-5-7-11(12)13(2,3)4;1-2-10-8-5-3-7(9)4-6-8/h5-8,10H,9H2,1-4H3;3-6H,2H2,1H3
InChIKeyFLMLRUJHWSQZNK-UHFFFAOYSA-N
XLogP7.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.98
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 24875617
4-(4-Chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromene
CID 24875895
(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methyl-3,4-dihydro-2H-chromene
CID 46884829
(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene
CID 46884826
(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dimethyl-2,3-dihydrochromene
CID 46884863
(3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 46884864
4-((4-Chlorophenyl)sulfonyl)-5,8-difluorochroman
CID 24875527
(2R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,4-dimethyl-2,3-dihydrochromene
CID 46884784
trans-Methyl (3-(4-(4-chlorophenylthio)-5,8-difluorochroman-3-yl))acrylate
CID 129823440
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-chlorophenyl)sulfane
CID 162623263
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-(tert-butyl)phenyl)sulfane
CID 162623285
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-chlorophenyl)sulfane
CID 162623314

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene?
The IUPAC name of 1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene (CID 158068175) is 1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene?
The canonical SMILES for 1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene is CC(F)C(F)(F)COc1ccccc1C(C)(C)C.CCSc1ccc(Cl)cc1.
What is the InChIKey of 1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene?
The InChIKey is FLMLRUJHWSQZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O.C8H9ClS/c1-10(15)14(16,17)9-18-12-8-6-5-7-11(12)13(2,3)4;1-2-10-8-5-3-7(9)4-6-8/h5-8,10H,9H2,1-4H3;3-6H,2H2,1H3.
What are the key properties of 1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene?
1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene has a molecular weight of 432.98 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2,2,3-trifluorobutoxy)benzene;1-chloro-4-ethylsulfanylbenzene is sourced from PubChem (CID 158068175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).