1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile

C87H110Br2F9N3O — CID 158135700

IUPAC1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(F)c(F)c(C(F)(F)F)c1.CC(C)c1ccc(F)c(C(F)(F)F)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cn(C)c2ccccc12.Cc1c(Br)cc(C(C)C)cc1Br.Cc1cc(C)cc(C(C)C)c1.Cc1cc(OCCN(C)C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C14H23NO.C12H15N.C11H16.C10H12Br2.C10H9F5.C10H10F4.C10H11N.C10H14/c1-11(2)13-8-12(3)9-14(10-13)16-7-6-15(4)5;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)11-6-9(3)5-10(4)7-11;1-6(2)8-4-9(11)7(3)10(12)5-8;1-5(2)6-3-7(10(13,14)15)9(12)8(11)4-6;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)10-6-4-5-9(3)7-10/h8-11H,6-7H2,1-5H3;4-9H,1-3H3;5-8H,1-4H3;4-6H,1-3H3;3-5H,1-2H3;3-6H,1-2H3;3-6,8H,1-2H3;4-8H,1-3H3
InChIKeyFTHYXSQNVQMVHD-UHFFFAOYSA-N
MW1544.65 g/mol
LogP28.31
Rot. Bonds12

About 1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile

1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile (PubChem CID 158135700) has the molecular formula C87H110Br2F9N3O and a molecular weight of 1544.65 g/mol. Its IUPAC name is 1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile
PubChem CID158135700
Molecular FormulaC87H110Br2F9N3O
Molecular Weight1544.65 g/mol
Exact Mass1541.69
IUPAC Name1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(F)c(F)c(C(F)(F)F)c1.CC(C)c1ccc(F)c(C(F)(F)F)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cn(C)c2ccccc12.Cc1c(Br)cc(C(C)C)cc1Br.Cc1cc(C)cc(C(C)C)c1.Cc1cc(OCCN(C)C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C14H23NO.C12H15N.C11H16.C10H12Br2.C10H9F5.C10H10F4.C10H11N.C10H14/c1-11(2)13-8-12(3)9-14(10-13)16-7-6-15(4)5;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)11-6-9(3)5-10(4)7-11;1-6(2)8-4-9(11)7(3)10(12)5-8;1-5(2)6-3-7(10(13,14)15)9(12)8(11)4-6;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)10-6-4-5-9(3)7-10/h8-11H,6-7H2,1-5H3;4-9H,1-3H3;5-8H,1-4H3;4-6H,1-3H3;3-5H,1-2H3;3-6H,1-2H3;3-6,8H,1-2H3;4-8H,1-3H3
InChIKeyFTHYXSQNVQMVHD-UHFFFAOYSA-N
XLogP28.31
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001544.65
LogP ≤ 528.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile?
The IUPAC name of 1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile (CID 158135700) is 1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile.
What is the SMILES notation for 1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile?
The canonical SMILES for 1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile is CC(C)c1cc(F)c(F)c(C(F)(F)F)c1.CC(C)c1ccc(F)c(C(F)(F)F)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cn(C)c2ccccc12.Cc1c(Br)cc(C(C)C)cc1Br.Cc1cc(C)cc(C(C)C)c1.Cc1cc(OCCN(C)C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of 1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile?
The InChIKey is FTHYXSQNVQMVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO.C12H15N.C11H16.C10H12Br2.C10H9F5.C10H10F4.C10H11N.C10H14/c1-11(2)13-8-12(3)9-14(10-13)16-7-6-15(4)5;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)11-6-9(3)5-10(4)7-11;1-6(2)8-4-9(11)7(3)10(12)5-8;1-5(2)6-3-7(10(13,14)15)9(12)8(11)4-6;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)10-6-4-5-9(3)7-10/h8-11H,6-7H2,1-5H3;4-9H,1-3H3;5-8H,1-4H3;4-6H,1-3H3;3-5H,1-2H3;3-6H,1-2H3;3-6,8H,1-2H3;4-8H,1-3H3.
What are the key properties of 1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile?
1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile has a molecular weight of 1544.65 g/mol, XLogP of 28.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile is sourced from PubChem (CID 158135700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).