2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene

C14H20F2 — CID 116841440

IUPAC2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1C(F)(F)C(C)C
InChIInChI=1S/C14H20F2/c1-9(2)12-7-6-11(5)13(8-12)14(15,16)10(3)4/h6-10H,1-5H3
InChIKeyWRKBTRQJJQQEMT-UHFFFAOYSA-N
MW226.31 g/mol
LogP4.87
Rot. Bonds3

About 2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene

2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene (PubChem CID 116841440) has the molecular formula C14H20F2 and a molecular weight of 226.31 g/mol. Its IUPAC name is 2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene
PubChem CID116841440
Molecular FormulaC14H20F2
Molecular Weight226.31 g/mol
Exact Mass226.15
IUPAC Name2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1C(F)(F)C(C)C
InChIInChI=1S/C14H20F2/c1-9(2)12-7-6-11(5)13(8-12)14(15,16)10(3)4/h6-10H,1-5H3
InChIKeyWRKBTRQJJQQEMT-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene?
The IUPAC name of 2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene (CID 116841440) is 2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene is Cc1ccc(C(C)C)cc1C(F)(F)C(C)C.
What is the InChIKey of 2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene?
The InChIKey is WRKBTRQJJQQEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2/c1-9(2)12-7-6-11(5)13(8-12)14(15,16)10(3)4/h6-10H,1-5H3.
What are the key properties of 2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene?
2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene has a molecular weight of 226.31 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoro-2-methylpropyl)-1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 116841440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).