1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate

C12H21F3O2 — CID 91693205

IUPAC1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OC(C)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C12H21F3O2/c1-8(7-11(3,4)5)6-10(16)17-9(2)12(13,14)15/h8-9H,6-7H2,1-5H3
InChIKeyUPNCIIDAFFWSOK-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.94
Rot. Bonds4

About 1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate

1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate (PubChem CID 91693205) has the molecular formula C12H21F3O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate
PubChem CID91693205
Molecular FormulaC12H21F3O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Name1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OC(C)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C12H21F3O2/c1-8(7-11(3,4)5)6-10(16)17-9(2)12(13,14)15/h8-9H,6-7H2,1-5H3
InChIKeyUPNCIIDAFFWSOK-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate (CID 91693205) is 1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate is CC(CC(=O)OC(C)C(F)(F)F)CC(C)(C)C.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate?
The InChIKey is UPNCIIDAFFWSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2/c1-8(7-11(3,4)5)6-10(16)17-9(2)12(13,14)15/h8-9H,6-7H2,1-5H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate?
1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate has a molecular weight of 254.29 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91693205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).