1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate

C20H20F12O2 — CID 155471208

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C20H20F12O2/c1-8(2)13(10-5-11(17(21,22)23)7-12(6-10)18(24,25)26)14(9(3)4)15(33)34-16(19(27,28)29)20(30,31)32/h5-9,13-14,16H,1-4H3
InChIKeyFFBPBJHFCGGPIS-UHFFFAOYSA-N
MW520.35 g/mol
LogP7.77
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate (PubChem CID 155471208) has the molecular formula C20H20F12O2 and a molecular weight of 520.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate
PubChem CID155471208
Molecular FormulaC20H20F12O2
Molecular Weight520.35 g/mol
Exact Mass520.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C20H20F12O2/c1-8(2)13(10-5-11(17(21,22)23)7-12(6-10)18(24,25)26)14(9(3)4)15(33)34-16(19(27,28)29)20(30,31)32/h5-9,13-14,16H,1-4H3
InChIKeyFFBPBJHFCGGPIS-UHFFFAOYSA-N
XLogP7.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.35
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 20599034
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 173252522
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 87395828
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol
CID 174317253
[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
CID 87431527
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 142096836
1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
CID 145448265

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate (CID 155471208) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate is CC(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate?
The InChIKey is FFBPBJHFCGGPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F12O2/c1-8(2)13(10-5-11(17(21,22)23)7-12(6-10)18(24,25)26)14(9(3)4)15(33)34-16(19(27,28)29)20(30,31)32/h5-9,13-14,16H,1-4H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate has a molecular weight of 520.35 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 155471208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).