2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine

C6H9F6NO2 — CID 170910091

IUPAC2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine
SMILESCN[C@@H](C)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H8F3N.C2HF3O2/c1-3(8-2)4(5,6)7;3-2(4,5)1(6)7/h3,8H,1-2H3;(H,6,7)/t3-;/m0./s1
InChIKeyRVHZQJFZRZJJNL-DFWYDOINSA-N
MW241.13 g/mol
LogP1.79
Rot. Bonds1

About 2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine

2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine (PubChem CID 170910091) has the molecular formula C6H9F6NO2 and a molecular weight of 241.13 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine
PubChem CID170910091
Molecular FormulaC6H9F6NO2
Molecular Weight241.13 g/mol
Exact Mass241.05
IUPAC Name2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine
SMILESCN[C@@H](C)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H8F3N.C2HF3O2/c1-3(8-2)4(5,6)7;3-2(4,5)1(6)7/h3,8H,1-2H3;(H,6,7)/t3-;/m0./s1
InChIKeyRVHZQJFZRZJJNL-DFWYDOINSA-N
XLogP1.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine?
The IUPAC name of 2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine (CID 170910091) is 2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine is CN[C@@H](C)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine?
The InChIKey is RVHZQJFZRZJJNL-DFWYDOINSA-N. The full InChI is InChI=1S/C4H8F3N.C2HF3O2/c1-3(8-2)4(5,6)7;3-2(4,5)1(6)7/h3,8H,1-2H3;(H,6,7)/t3-;/m0./s1.
What are the key properties of 2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine?
2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine has a molecular weight of 241.13 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;(2S)-1,1,1-trifluoro-N-methylpropan-2-amine is sourced from PubChem (CID 170910091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).