2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole

C55H77ClF6N6O2 — CID 158065841

IUPAC2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESC=C1N(C)C=C(C(C)C)C(=O)N1C.CC(C)c1cccnc1Cl.CC(C)c1cn(C)nc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cn1.Cc1coc(C)c1C(C)C
InChIInChI=1S/C11H13F3.C10H16N2O.C9H13N.C9H14O.C8H10ClN.C8H11F3N2/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-7(2)9-6-11(4)8(3)12(5)10(9)13;1-7(2)9-5-4-8(3)10-6-9;1-6(2)9-7(3)5-10-8(9)4;1-6(2)7-4-3-5-10-8(7)9;1-5(2)6-4-13(3)12-7(6)8(9,10)11/h4-7H,1-3H3;6-7H,3H2,1-2,4-5H3;4-7H,1-3H3;5-6H,1-4H3;3-6H,1-2H3;4-5H,1-3H3
InChIKeyFLFDDWZDSUOFSR-UHFFFAOYSA-N
MW1003.70 g/mol
LogP16.49
Rot. Bonds6

About 2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole

2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 158065841) has the molecular formula C55H77ClF6N6O2 and a molecular weight of 1003.70 g/mol. Its IUPAC name is 2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID158065841
Molecular FormulaC55H77ClF6N6O2
Molecular Weight1003.70 g/mol
Exact Mass1002.57
IUPAC Name2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESC=C1N(C)C=C(C(C)C)C(=O)N1C.CC(C)c1cccnc1Cl.CC(C)c1cn(C)nc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cn1.Cc1coc(C)c1C(C)C
InChIInChI=1S/C11H13F3.C10H16N2O.C9H13N.C9H14O.C8H10ClN.C8H11F3N2/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-7(2)9-6-11(4)8(3)12(5)10(9)13;1-7(2)9-5-4-8(3)10-6-9;1-6(2)9-7(3)5-10-8(9)4;1-6(2)7-4-3-5-10-8(7)9;1-5(2)6-4-13(3)12-7(6)8(9,10)11/h4-7H,1-3H3;6-7H,3H2,1-2,4-5H3;4-7H,1-3H3;5-6H,1-4H3;3-6H,1-2H3;4-5H,1-3H3
InChIKeyFLFDDWZDSUOFSR-UHFFFAOYSA-N
XLogP16.49
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.70
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 158065841) is 2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole is C=C1N(C)C=C(C(C)C)C(=O)N1C.CC(C)c1cccnc1Cl.CC(C)c1cn(C)nc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cn1.Cc1coc(C)c1C(C)C.
What is the InChIKey of 2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is FLFDDWZDSUOFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C10H16N2O.C9H13N.C9H14O.C8H10ClN.C8H11F3N2/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-7(2)9-6-11(4)8(3)12(5)10(9)13;1-7(2)9-5-4-8(3)10-6-9;1-6(2)9-7(3)5-10-8(9)4;1-6(2)7-4-3-5-10-8(7)9;1-5(2)6-4-13(3)12-7(6)8(9,10)11/h4-7H,1-3H3;6-7H,3H2,1-2,4-5H3;4-7H,1-3H3;5-6H,1-4H3;3-6H,1-2H3;4-5H,1-3H3.
What are the key properties of 2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole?
2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 1003.70 g/mol, XLogP of 16.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-propan-2-ylpyridine;1,3-dimethyl-2-methylidene-5-propan-2-ylpyrimidin-4-one;2,4-dimethyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylpyridine;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 158065841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).