bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane

C27H36F3N — CID 158662647

IUPACbis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane
SMILESC.CC(C)c1ccc(F)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(F)cn1
InChIInChI=1S/2C9H11F.C8H10FN.CH4/c2*1-7(2)8-3-5-9(10)6-4-8;1-6(2)8-4-3-7(9)5-10-8;/h2*3-7H,1-2H3;3-6H,1-2H3;1H4
InChIKeyICYHZMUGDCEOGQ-UHFFFAOYSA-N
MW431.59 g/mol
LogP8.88
Rot. Bonds3

About bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane

bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane (PubChem CID 158662647) has the molecular formula C27H36F3N and a molecular weight of 431.59 g/mol. Its IUPAC name is bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane.

Molecular Properties

Compound Namebis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane
PubChem CID158662647
Molecular FormulaC27H36F3N
Molecular Weight431.59 g/mol
Exact Mass431.28
IUPAC Namebis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane
SMILESC.CC(C)c1ccc(F)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(F)cn1
InChIInChI=1S/2C9H11F.C8H10FN.CH4/c2*1-7(2)8-3-5-9(10)6-4-8;1-6(2)8-4-3-7(9)5-10-8;/h2*3-7H,1-2H3;3-6H,1-2H3;1H4
InChIKeyICYHZMUGDCEOGQ-UHFFFAOYSA-N
XLogP8.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.59
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5-fluoro-2-pyridinyl)-(4-propan-2-ylphenyl)methanol
CID 79721925
1-fluoro-4-propan-2-ylbenzene;2-methylpropane
CID 177367696
1-(4-fluorophenyl)-1-(5-fluoro-2-pyridinyl)-N-methylmethanamine
CID 79712823
deuterium monohydride;1-fluoro-4-propan-2-ylbenzene
CID 167565011
5-chloro-2-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine
CID 159973347
2-(5-fluoro-2-pyridinyl)-4-methylpentan-3-ol
CID 83128846
3-(5-fluoro-2-pyridinyl)-4-methylpentan-2-ol
CID 63200803
N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine
CID 79712979
2-[(2S)-3,3-dimethylbutan-2-yl]-5-fluoropyridine
CID 59539521
1-(4-chlorophenyl)-1-(5-fluoro-2-pyridinyl)-N-methylmethanamine
CID 79712635
2,5-di(propan-2-yl)pyridine;2-fluoro-1,4-di(propan-2-yl)benzene
CID 167631369
N-[(4-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]ethanamine
CID 79712293

Frequently Asked Questions

What is the IUPAC name of bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane?
The IUPAC name of bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane (CID 158662647) is bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane.
What is the SMILES notation for bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane?
The canonical SMILES for bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane is C.CC(C)c1ccc(F)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(F)cn1.
What is the InChIKey of bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane?
The InChIKey is ICYHZMUGDCEOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11F.C8H10FN.CH4/c2*1-7(2)8-3-5-9(10)6-4-8;1-6(2)8-4-3-7(9)5-10-8;/h2*3-7H,1-2H3;3-6H,1-2H3;1H4.
What are the key properties of bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane?
bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane has a molecular weight of 431.59 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-fluoro-4-propan-2-ylbenzene);5-fluoro-2-propan-2-ylpyridine;methane is sourced from PubChem (CID 158662647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).