3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene

C18H17F5 — CID 169074172

IUPAC3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene
SMILESCc1ccc(C(c2ccc(C)c(C)c2F)C(F)(F)F)c(F)c1C
InChIInChI=1S/C18H17F5/c1-9-5-7-13(16(19)11(9)3)15(18(21,22)23)14-8-6-10(2)12(4)17(14)20/h5-8,15H,1-4H3
InChIKeyPILXIVJJRLJCQZ-UHFFFAOYSA-N
MW328.32 g/mol
LogP5.89
Rot. Bonds2

About 3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene

3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene (PubChem CID 169074172) has the molecular formula C18H17F5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene.

Molecular Properties

Compound Name3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene
PubChem CID169074172
Molecular FormulaC18H17F5
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene
SMILESCc1ccc(C(c2ccc(C)c(C)c2F)C(F)(F)F)c(F)c1C
InChIInChI=1S/C18H17F5/c1-9-5-7-13(16(19)11(9)3)15(18(21,22)23)14-8-6-10(2)12(4)17(14)20/h5-8,15H,1-4H3
InChIKeyPILXIVJJRLJCQZ-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.32
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene?
The IUPAC name of 3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene (CID 169074172) is 3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene.
What is the SMILES notation for 3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene?
The canonical SMILES for 3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene is Cc1ccc(C(c2ccc(C)c(C)c2F)C(F)(F)F)c(F)c1C.
What is the InChIKey of 3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene?
The InChIKey is PILXIVJJRLJCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5/c1-9-5-7-13(16(19)11(9)3)15(18(21,22)23)14-8-6-10(2)12(4)17(14)20/h5-8,15H,1-4H3.
What are the key properties of 3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene?
3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene has a molecular weight of 328.32 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,2-dimethyl-4-[2,2,2-trifluoro-1-(2-fluoro-3,4-dimethylphenyl)ethyl]benzene is sourced from PubChem (CID 169074172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).