1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene

C12H16F2 — CID 146481615

IUPAC1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene
SMILESCc1cccc(CC(F)F)c1C(C)C
InChIInChI=1S/C12H16F2/c1-8(2)12-9(3)5-4-6-10(12)7-11(13)14/h4-6,8,11H,7H2,1-3H3
InChIKeySRMUAEUKLYSPCM-UHFFFAOYSA-N
MW198.26 g/mol
LogP3.93
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene

1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene (PubChem CID 146481615) has the molecular formula C12H16F2 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene
PubChem CID146481615
Molecular FormulaC12H16F2
Molecular Weight198.26 g/mol
Exact Mass198.12
IUPAC Name1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene
SMILESCc1cccc(CC(F)F)c1C(C)C
InChIInChI=1S/C12H16F2/c1-8(2)12-9(3)5-4-6-10(12)7-11(13)14/h4-6,8,11H,7H2,1-3H3
InChIKeySRMUAEUKLYSPCM-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene?
The IUPAC name of 1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene (CID 146481615) is 1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene is Cc1cccc(CC(F)F)c1C(C)C.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene?
The InChIKey is SRMUAEUKLYSPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2/c1-8(2)12-9(3)5-4-6-10(12)7-11(13)14/h4-6,8,11H,7H2,1-3H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene?
1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene has a molecular weight of 198.26 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene is sourced from PubChem (CID 146481615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).