3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane

C9H8F12 — CID 20633699

IUPAC3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane
SMILESCCC(C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)CF
InChIInChI=1S/C9H8F12/c1-2-5(9(19,20)21,6(11,12)3-10)4(7(13,14)15)8(16,17)18/h4H,2-3H2,1H3
InChIKeyWNUAFPYDKYLYAL-UHFFFAOYSA-N
MW344.14 g/mol
LogP5.29
Rot. Bonds4

About 3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane

3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane (PubChem CID 20633699) has the molecular formula C9H8F12 and a molecular weight of 344.14 g/mol. Its IUPAC name is 3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane.

Molecular Properties

Compound Name3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane
PubChem CID20633699
Molecular FormulaC9H8F12
Molecular Weight344.14 g/mol
Exact Mass344.04
IUPAC Name3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane
SMILESCCC(C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)CF
InChIInChI=1S/C9H8F12/c1-2-5(9(19,20)21,6(11,12)3-10)4(7(13,14)15)8(16,17)18/h4H,2-3H2,1H3
InChIKeyWNUAFPYDKYLYAL-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.14
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,1,1,5,5,5-Hexafluoro-3-methyl-3-(2,2,2-trifluoroethyl)pentane
CID 23272226
2,3-Dimethyl-1,1-bis(trifluoromethyl)cyclopropane
CID 74023411
2-(Difluoromethyl)-1,1,1,2-tetrafluoro-3-methylpentane
CID 15576973
1,1,1,2,2,3,3,4,4-Nonafluoro-5,6,6-trimethylheptane
CID 18711328
2,4-Dimethyl-3-(trifluoromethyl)pentane
CID 19768880
1,1,1,2,2-Pentafluoro-4-methyl-3-propan-2-ylpentane
CID 19768885
3-Ethyl-1,1,1,2,3,4,5,5,5-nonafluoro-2,4-dimethylpentane
CID 19807706
1,1,1,2,3,4,5,5,5-Nonafluoro-2,3,4-trimethylpentane
CID 19807707
1,1,1,2,2,4,4,5,5,5-Decafluoro-3-propan-2-ylpentane
CID 20145614
3-Ethyl-1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentane
CID 20145616
2,2,5,5-Tetramethyl-3-(trifluoromethyl)hexane
CID 20625080
1,1,2,2-Tetrafluoro-4,4-dimethylhexane
CID 20771624

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane?
The IUPAC name of 3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane (CID 20633699) is 3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane.
What is the SMILES notation for 3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane?
The canonical SMILES for 3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane is CCC(C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)CF.
What is the InChIKey of 3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane?
The InChIKey is WNUAFPYDKYLYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F12/c1-2-5(9(19,20)21,6(11,12)3-10)4(7(13,14)15)8(16,17)18/h4H,2-3H2,1H3.
What are the key properties of 3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane?
3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane has a molecular weight of 344.14 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1,1,4,4,5-hexafluoro-2,3-bis(trifluoromethyl)pentane is sourced from PubChem (CID 20633699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).