(3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene

C20H31F3 — CID 70994666

IUPAC(3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene
SMILESCCC(C)(CC)C(F)(F)C(F)(c1ccccc1)C(C)(CC)CC
InChIInChI=1S/C20H31F3/c1-7-17(5,8-2)19(21,16-14-12-11-13-15-16)20(22,23)18(6,9-3)10-4/h11-15H,7-10H2,1-6H3
InChIKeyAYHWNLYVXJPKDX-UHFFFAOYSA-N
MW328.46 g/mol
LogP7.14
Rot. Bonds8

About (3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene

(3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene (PubChem CID 70994666) has the molecular formula C20H31F3 and a molecular weight of 328.46 g/mol. Its IUPAC name is (3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene.

Molecular Properties

Compound Name(3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene
PubChem CID70994666
Molecular FormulaC20H31F3
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name(3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene
SMILESCCC(C)(CC)C(F)(F)C(F)(c1ccccc1)C(C)(CC)CC
InChIInChI=1S/C20H31F3/c1-7-17(5,8-2)19(21,16-14-12-11-13-15-16)20(22,23)18(6,9-3)10-4/h11-15H,7-10H2,1-6H3
InChIKeyAYHWNLYVXJPKDX-UHFFFAOYSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,1,2-trifluoro-1-phenylbutan-2-amine
CID 71076868
1,1-difluoroethylbenzene
CID 10942535
ethane;3-methylpentan-3-ylbenzene
CID 90745317
3,3,4,5,5-pentamethylheptan-4-ylbenzene
CID 144815892
2-hydroperoxybutan-2-ylbenzene
CID 15510207
(2R)-2-fluoro-2-phenylbutanal
CID 130623517
3-phenylpentan-3-amine;2-phenylpropan-2-amine
CID 67930723
[(2R)-1-bromo-2-fluorobutan-2-yl]benzene
CID 129322211
(3-ethyl-4,4-dimethylhexan-3-yl)benzene
CID 147184303
[1,1,1,2,3,3,4,5,5,6,7,7,7-tridecafluoro-4,6-bis(trifluoromethyl)heptan-2-yl]benzene
CID 123334559
2-chlorobutan-2-ylbenzene;ethane
CID 123404536
2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol
CID 151575532

Frequently Asked Questions

What is the IUPAC name of (3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene?
The IUPAC name of (3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene (CID 70994666) is (3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene.
What is the SMILES notation for (3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene?
The canonical SMILES for (3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene is CCC(C)(CC)C(F)(F)C(F)(c1ccccc1)C(C)(CC)CC.
What is the InChIKey of (3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene?
The InChIKey is AYHWNLYVXJPKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3/c1-7-17(5,8-2)19(21,16-14-12-11-13-15-16)20(22,23)18(6,9-3)10-4/h11-15H,7-10H2,1-6H3.
What are the key properties of (3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene?
(3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene has a molecular weight of 328.46 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-diethyl-4,5,5-trifluoro-3,6-dimethyloctan-4-yl)benzene is sourced from PubChem (CID 70994666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).