5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline

C109H137Cl2F8N3OS — CID 162045818

IUPAC5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline
SMILESCC(C)c1cccc(F)c1Cl.CC(C)c1cccc(F)c1F.CC(C)c1cccc2ccn(C)c12.CC(C)c1cccc2nccnc12.CCOc1cccc(CC)c1C(C)C.CCc1cccc(C(F)(F)F)c1C(C)C.CCc1cccc(C)c1C(C)C.CCc1cccc(F)c1C(C)C.Cc1c(F)cccc1C(C)C.Cc1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C13H20O.C12H15F3.C12H15N.C12H18.C11H15F.C11H12N2.C10H9ClS.C10H13F.C9H10ClF.C9H10F2/c1-5-11-8-7-9-12(14-6-2)13(11)10(3)4;1-4-9-6-5-7-10(12(13,14)15)11(9)8(2)3;1-9(2)11-6-4-5-10-7-8-13(3)12(10)11;1-5-11-8-6-7-10(4)12(11)9(2)3;1-4-9-6-5-7-10(12)11(9)8(2)3;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;1-6-7(2)12-10-4-3-8(11)5-9(6)10;1-7(2)9-5-4-6-10(11)8(9)3;1-6(2)7-4-3-5-8(11)9(7)10;1-6(2)7-4-3-5-8(10)9(7)11/h7-10H,5-6H2,1-4H3;5-8H,4H2,1-3H3;4-9H,1-3H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;3-8H,1-2H3;3-5H,1-2H3;4-7H,1-3H3;2*3-6H,1-2H3
InChIKeyYXWHSDDYJWBBEQ-UHFFFAOYSA-N
MW1760.27 g/mol
LogP35.53
Rot. Bonds15

About 5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline

5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline (PubChem CID 162045818) has the molecular formula C109H137Cl2F8N3OS and a molecular weight of 1760.27 g/mol. Its IUPAC name is 5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline.

Molecular Properties

Compound Name5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline
PubChem CID162045818
Molecular FormulaC109H137Cl2F8N3OS
Molecular Weight1760.27 g/mol
Exact Mass1757.97
IUPAC Name5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline
SMILESCC(C)c1cccc(F)c1Cl.CC(C)c1cccc(F)c1F.CC(C)c1cccc2ccn(C)c12.CC(C)c1cccc2nccnc12.CCOc1cccc(CC)c1C(C)C.CCc1cccc(C(F)(F)F)c1C(C)C.CCc1cccc(C)c1C(C)C.CCc1cccc(F)c1C(C)C.Cc1c(F)cccc1C(C)C.Cc1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C13H20O.C12H15F3.C12H15N.C12H18.C11H15F.C11H12N2.C10H9ClS.C10H13F.C9H10ClF.C9H10F2/c1-5-11-8-7-9-12(14-6-2)13(11)10(3)4;1-4-9-6-5-7-10(12(13,14)15)11(9)8(2)3;1-9(2)11-6-4-5-10-7-8-13(3)12(10)11;1-5-11-8-6-7-10(4)12(11)9(2)3;1-4-9-6-5-7-10(12)11(9)8(2)3;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;1-6-7(2)12-10-4-3-8(11)5-9(6)10;1-7(2)9-5-4-6-10(11)8(9)3;1-6(2)7-4-3-5-8(11)9(7)10;1-6(2)7-4-3-5-8(10)9(7)11/h7-10H,5-6H2,1-4H3;5-8H,4H2,1-3H3;4-9H,1-3H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;3-8H,1-2H3;3-5H,1-2H3;4-7H,1-3H3;2*3-6H,1-2H3
InChIKeyYXWHSDDYJWBBEQ-UHFFFAOYSA-N
XLogP35.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001760.27
LogP ≤ 535.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline?
The IUPAC name of 5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline (CID 162045818) is 5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline.
What is the SMILES notation for 5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline?
The canonical SMILES for 5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline is CC(C)c1cccc(F)c1Cl.CC(C)c1cccc(F)c1F.CC(C)c1cccc2ccn(C)c12.CC(C)c1cccc2nccnc12.CCOc1cccc(CC)c1C(C)C.CCc1cccc(C(F)(F)F)c1C(C)C.CCc1cccc(C)c1C(C)C.CCc1cccc(F)c1C(C)C.Cc1c(F)cccc1C(C)C.Cc1sc2ccc(Cl)cc2c1C.
What is the InChIKey of 5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline?
The InChIKey is YXWHSDDYJWBBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C12H15F3.C12H15N.C12H18.C11H15F.C11H12N2.C10H9ClS.C10H13F.C9H10ClF.C9H10F2/c1-5-11-8-7-9-12(14-6-2)13(11)10(3)4;1-4-9-6-5-7-10(12(13,14)15)11(9)8(2)3;1-9(2)11-6-4-5-10-7-8-13(3)12(10)11;1-5-11-8-6-7-10(4)12(11)9(2)3;1-4-9-6-5-7-10(12)11(9)8(2)3;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;1-6-7(2)12-10-4-3-8(11)5-9(6)10;1-7(2)9-5-4-6-10(11)8(9)3;1-6(2)7-4-3-5-8(11)9(7)10;1-6(2)7-4-3-5-8(10)9(7)11/h7-10H,5-6H2,1-4H3;5-8H,4H2,1-3H3;4-9H,1-3H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;3-8H,1-2H3;3-5H,1-2H3;4-7H,1-3H3;2*3-6H,1-2H3.
What are the key properties of 5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline?
5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline has a molecular weight of 1760.27 g/mol, XLogP of 35.53, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3-dimethyl-1-benzothiophene;2-chloro-1-fluoro-3-propan-2-ylbenzene;1,2-difluoro-3-propan-2-ylbenzene;1-ethoxy-3-ethyl-2-propan-2-ylbenzene;1-ethyl-3-fluoro-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;1-ethyl-2-propan-2-yl-3-(trifluoromethyl)benzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-methyl-7-propan-2-ylindole;5-propan-2-ylquinoxaline is sourced from PubChem (CID 162045818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).