4,8-bis(trifluoromethyl)undecan-6-one

C13H20F6O — CID 174927526

IUPAC4,8-bis(trifluoromethyl)undecan-6-one
SMILESCCCC(CC(=O)CC(CCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O/c1-3-5-9(12(14,15)16)7-11(20)8-10(6-4-2)13(17,18)19/h9-10H,3-8H2,1-2H3
InChIKeyHFFAUCAGHSDXQV-UHFFFAOYSA-N
MW306.29 g/mol
LogP5.29
Rot. Bonds8

About 4,8-bis(trifluoromethyl)undecan-6-one

4,8-bis(trifluoromethyl)undecan-6-one (PubChem CID 174927526) has the molecular formula C13H20F6O and a molecular weight of 306.29 g/mol. Its IUPAC name is 4,8-bis(trifluoromethyl)undecan-6-one.

Molecular Properties

Compound Name4,8-bis(trifluoromethyl)undecan-6-one
PubChem CID174927526
Molecular FormulaC13H20F6O
Molecular Weight306.29 g/mol
Exact Mass306.14
IUPAC Name4,8-bis(trifluoromethyl)undecan-6-one
SMILESCCCC(CC(=O)CC(CCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O/c1-3-5-9(12(14,15)16)7-11(20)8-10(6-4-2)13(17,18)19/h9-10H,3-8H2,1-2H3
InChIKeyHFFAUCAGHSDXQV-UHFFFAOYSA-N
XLogP5.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.29
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-2,2-difluorohexanoic acid
CID 53443924
ethyl 3-(trifluoromethyl)heptanoate
CID 19890429
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
1,1,1,2,2,3,3,9,9,10,10,11,11,11-tetradecafluoro-4-propylundecan-6-one
CID 155453587
2-(trifluoromethyl)pentanoic acid
CID 20539748
5-(1,1-difluoroethyl)oct-1-yn-3-one
CID 176969265
4-(2-fluoropropan-2-yl)heptane
CID 143311381
4,8-bis(hydroxymethyl)undecan-6-one
CID 174613691
2,2-di(heptan-4-yl)propanedioic acid
CID 91100527
1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one
CID 107891338
(3S)-3-(trifluoromethyl)hexanedioyl dichloride
CID 177307401
(2R)-1,1,1-trifluoropentan-2-ol
CID 13299815

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(trifluoromethyl)undecan-6-one?
The IUPAC name of 4,8-bis(trifluoromethyl)undecan-6-one (CID 174927526) is 4,8-bis(trifluoromethyl)undecan-6-one.
What is the SMILES notation for 4,8-bis(trifluoromethyl)undecan-6-one?
The canonical SMILES for 4,8-bis(trifluoromethyl)undecan-6-one is CCCC(CC(=O)CC(CCC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,8-bis(trifluoromethyl)undecan-6-one?
The InChIKey is HFFAUCAGHSDXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O/c1-3-5-9(12(14,15)16)7-11(20)8-10(6-4-2)13(17,18)19/h9-10H,3-8H2,1-2H3.
What are the key properties of 4,8-bis(trifluoromethyl)undecan-6-one?
4,8-bis(trifluoromethyl)undecan-6-one has a molecular weight of 306.29 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(trifluoromethyl)undecan-6-one is sourced from PubChem (CID 174927526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).