acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid

C12H24F3NO3 — CID 174629924

IUPACacetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC#N.CC(C)O.CCC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12.C3H8O.C2HF3O2.C2H3N/c1-4-5(2)3;1-3(2)4;3-2(4,5)1(6)7;1-2-3/h5H,4H2,1-3H3;3-4H,1-2H3;(H,6,7);1H3
InChIKeyLOEDLHSSMSJHCN-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.60
Rot. Bonds1

About acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid

acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 174629924) has the molecular formula C12H24F3NO3 and a molecular weight of 287.32 g/mol. Its IUPAC name is acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameacetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID174629924
Molecular FormulaC12H24F3NO3
Molecular Weight287.32 g/mol
Exact Mass287.17
IUPAC Nameacetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC#N.CC(C)O.CCC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12.C3H8O.C2HF3O2.C2H3N/c1-4-5(2)3;1-3(2)4;3-2(4,5)1(6)7;1-2-3/h5H,4H2,1-3H3;3-4H,1-2H3;(H,6,7);1H3
InChIKeyLOEDLHSSMSJHCN-UHFFFAOYSA-N
XLogP3.60
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid (CID 174629924) is acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid is CC#N.CC(C)O.CCC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is LOEDLHSSMSJHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C3H8O.C2HF3O2.C2H3N/c1-4-5(2)3;1-3(2)4;3-2(4,5)1(6)7;1-2-3/h5H,4H2,1-3H3;3-4H,1-2H3;(H,6,7);1H3.
What are the key properties of acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid?
acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 287.32 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174629924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).