acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate

C10H21F3N2O3 — CID 19011121

IUPACacetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate
SMILESCC#N.CCN(CC)CC.O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H15N.C2HF3O2.C2H3N.H2O/c1-4-7(5-2)6-3;3-2(4,5)1(6)7;1-2-3;/h4-6H2,1-3H3;(H,6,7);1H3;1H2
InChIKeyPHLNMFCYZUFYAQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.69
Rot. Bonds3

About acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate

acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 19011121) has the molecular formula C10H21F3N2O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Nameacetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate
PubChem CID19011121
Molecular FormulaC10H21F3N2O3
Molecular Weight274.28 g/mol
Exact Mass274.15
IUPAC Nameacetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate
SMILESCC#N.CCN(CC)CC.O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H15N.C2HF3O2.C2H3N.H2O/c1-4-7(5-2)6-3;3-2(4,5)1(6)7;1-2-3;/h4-6H2,1-3H3;(H,6,7);1H3;1H2
InChIKeyPHLNMFCYZUFYAQ-UHFFFAOYSA-N
XLogP1.69
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate (CID 19011121) is acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate is CC#N.CCN(CC)CC.O.O=C(O)C(F)(F)F.
What is the InChIKey of acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is PHLNMFCYZUFYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C2HF3O2.C2H3N.H2O/c1-4-7(5-2)6-3;3-2(4,5)1(6)7;1-2-3;/h4-6H2,1-3H3;(H,6,7);1H3;1H2.
What are the key properties of acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate?
acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 274.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 19011121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).