2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine

C67H96ClFN4 — CID 158046861

IUPAC2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine
SMILESCC(C)c1ccccc1.Cc1cc(C(C)C)n(C)n1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)c(C)n1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(F)c1.Cc1ccc(C(C)C)cn1
InChIInChI=1S/C11H16.C10H13Cl.C10H13F.C10H15N.C9H13N.C9H12.C8H14N2/c1-8(2)11-6-5-9(3)7-10(11)4;2*1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)10-6-5-8(3)11-9(10)4;1-7(2)9-5-4-8(3)10-6-9;1-8(2)9-6-4-3-5-7-9;1-6(2)8-5-7(3)9-10(8)4/h5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;3-8H,1-2H3;5-6H,1-4H3
InChIKeyFJAGHPHECSTBMR-UHFFFAOYSA-N
MW1011.98 g/mol
LogP20.45
Rot. Bonds7

About 2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine

2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine (PubChem CID 158046861) has the molecular formula C67H96ClFN4 and a molecular weight of 1011.98 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine.

Molecular Properties

Compound Name2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine
PubChem CID158046861
Molecular FormulaC67H96ClFN4
Molecular Weight1011.98 g/mol
Exact Mass1010.73
IUPAC Name2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine
SMILESCC(C)c1ccccc1.Cc1cc(C(C)C)n(C)n1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)c(C)n1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(F)c1.Cc1ccc(C(C)C)cn1
InChIInChI=1S/C11H16.C10H13Cl.C10H13F.C10H15N.C9H13N.C9H12.C8H14N2/c1-8(2)11-6-5-9(3)7-10(11)4;2*1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)10-6-5-8(3)11-9(10)4;1-7(2)9-5-4-8(3)10-6-9;1-8(2)9-6-4-3-5-7-9;1-6(2)8-5-7(3)9-10(8)4/h5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;3-8H,1-2H3;5-6H,1-4H3
InChIKeyFJAGHPHECSTBMR-UHFFFAOYSA-N
XLogP20.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.98
LogP ≤ 520.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine?
The IUPAC name of 2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine (CID 158046861) is 2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine.
What is the SMILES notation for 2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine?
The canonical SMILES for 2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine is CC(C)c1ccccc1.Cc1cc(C(C)C)n(C)n1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)c(C)n1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(F)c1.Cc1ccc(C(C)C)cn1.
What is the InChIKey of 2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine?
The InChIKey is FJAGHPHECSTBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C10H13Cl.C10H13F.C10H15N.C9H13N.C9H12.C8H14N2/c1-8(2)11-6-5-9(3)7-10(11)4;2*1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)10-6-5-8(3)11-9(10)4;1-7(2)9-5-4-8(3)10-6-9;1-8(2)9-6-4-3-5-7-9;1-6(2)8-5-7(3)9-10(8)4/h5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;3-8H,1-2H3;5-6H,1-4H3.
What are the key properties of 2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine?
2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine has a molecular weight of 1011.98 g/mol, XLogP of 20.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-1-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrazole;2,6-dimethyl-3-propan-2-ylpyridine;2-fluoro-4-methyl-1-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine is sourced from PubChem (CID 158046861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).