benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)

C25H38F6O — CID 91500791

IUPACbenzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CCC(C(C)=O)c1ccccc1.c1ccccc1
InChIInChI=1S/C11H14O.C6H6.2C2H3F3.2C2H6/c1-3-11(9(2)12)10-7-5-4-6-8-10;1-2-4-6-5-3-1;2*1-2(3,4)5;2*1-2/h4-8,11H,3H2,1-2H3;1-6H;2*1H3;2*1-2H3
InChIKeyLKCGFFUJSXNGRT-UHFFFAOYSA-N
MW468.57 g/mol
LogP9.65
Rot. Bonds3

About benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)

benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane) (PubChem CID 91500791) has the molecular formula C25H38F6O and a molecular weight of 468.57 g/mol. Its IUPAC name is benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane).

Molecular Properties

Compound Namebenzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
PubChem CID91500791
Molecular FormulaC25H38F6O
Molecular Weight468.57 g/mol
Exact Mass468.28
IUPAC Namebenzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CCC(C(C)=O)c1ccccc1.c1ccccc1
InChIInChI=1S/C11H14O.C6H6.2C2H3F3.2C2H6/c1-3-11(9(2)12)10-7-5-4-6-8-10;1-2-4-6-5-3-1;2*1-2(3,4)5;2*1-2/h4-8,11H,3H2,1-2H3;1-6H;2*1H3;2*1-2H3
InChIKeyLKCGFFUJSXNGRT-UHFFFAOYSA-N
XLogP9.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
(3-oxo-2-phenylbutyl) trifluoromethanesulfonate
CID 101332296
(2R)-2-phenylbutanamide
CID 139147476
ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286
3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one
CID 63196973
amino 2-phenylbutanoate
CID 21430295
4-oxo-3-phenylpentanoate
CID 78435368
N-(1-bromo-2-methylbutan-2-yl)-2-phenylbutanamide
CID 114314563
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethane;pentan-2-one;3-phenylheptan-2-one
CID 143360194

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)?
The IUPAC name of benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane) (CID 91500791) is benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane).
What is the SMILES notation for benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)?
The canonical SMILES for benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.CCC(C(C)=O)c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)?
The InChIKey is LKCGFFUJSXNGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C6H6.2C2H3F3.2C2H6/c1-3-11(9(2)12)10-7-5-4-6-8-10;1-2-4-6-5-3-1;2*1-2(3,4)5;2*1-2/h4-8,11H,3H2,1-2H3;1-6H;2*1H3;2*1-2H3.
What are the key properties of benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)?
benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane) has a molecular weight of 468.57 g/mol, XLogP of 9.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 91500791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).