3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene

C13H18F2 — CID 116841250

IUPAC3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene
SMILESCCC(F)(F)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C13H18F2/c1-6-13(14,15)12-10(4)8(2)7-9(3)11(12)5/h7H,6H2,1-5H3
InChIKeyMFNNWGKFKZLAEL-UHFFFAOYSA-N
MW212.28 g/mol
LogP4.42
Rot. Bonds2

About 3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene

3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene (PubChem CID 116841250) has the molecular formula C13H18F2 and a molecular weight of 212.28 g/mol. Its IUPAC name is 3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene
PubChem CID116841250
Molecular FormulaC13H18F2
Molecular Weight212.28 g/mol
Exact Mass212.14
IUPAC Name3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene
SMILESCCC(F)(F)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C13H18F2/c1-6-13(14,15)12-10(4)8(2)7-9(3)11(12)5/h7H,6H2,1-5H3
InChIKeyMFNNWGKFKZLAEL-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,4,5-tetramethyl-3-[2-(2,3,5,6-tetramethylphenyl)propan-2-yl]benzene
CID 20693384
5,5-difluoro-3,3-dimethyl-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 63535150
1-(1,1-difluoropropyl)-2,4-dimethylbenzene
CID 116841228
4-tert-butyl-1-(1,1-difluoropropyl)-2-methylbenzene
CID 116841304
2,2-difluoro-2-(2-methoxy-3,4,6-trimethylphenyl)ethanamine
CID 116838627
2,4,5-trimethyl-3-(trifluoromethyl)aniline
CID 175281505
1,2,4,5,6,8-hexamethyl-3-(3-methylpentan-3-yl)naphthalene
CID 160825840
N-methyl-2-(2,3,5,6-tetramethylphenyl)propan-2-amine
CID 82283215
benzene;ethane;1,2,3,4,5-pentamethylbenzene;propane
CID 91269426
1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene
CID 116841345
5-(1,1-difluoropropyl)-6-methyl-1,3-benzodioxole
CID 116841335
1-(1,1-difluoropropyl)-3-fluoro-2-methylbenzene
CID 123800837

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene (CID 116841250) is 3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene is CCC(F)(F)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of 3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene?
The InChIKey is MFNNWGKFKZLAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2/c1-6-13(14,15)12-10(4)8(2)7-9(3)11(12)5/h7H,6H2,1-5H3.
What are the key properties of 3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene?
3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene has a molecular weight of 212.28 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 116841250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).