(2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C6H7F3N2O2 — CID 174211158

IUPAC(2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H6N2.C2HF3O2/c5-3-4-1-2-6-4;3-2(4,5)1(6)7/h4,6H,1-2H2;(H,6,7)/t4-;/m0./s1
InChIKeyJPUSIQHCSFNMBD-WCCKRBBISA-N
MW196.13 g/mol
LogP0.51
Rot. Bonds

About (2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 174211158) has the molecular formula C6H7F3N2O2 and a molecular weight of 196.13 g/mol. Its IUPAC name is (2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID174211158
Molecular FormulaC6H7F3N2O2
Molecular Weight196.13 g/mol
Exact Mass196.05
IUPAC Name(2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H6N2.C2HF3O2/c5-3-4-1-2-6-4;3-2(4,5)1(6)7/h4,6H,1-2H2;(H,6,7)/t4-;/m0./s1
InChIKeyJPUSIQHCSFNMBD-WCCKRBBISA-N
XLogP0.51
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 21080203
(2R)-azetidine-2-carbonitrile;oxalic acid
CID 163197852
bis((2S)-azetidine-2-carbonitrile);oxalic acid
CID 127263309
(2R)-azetidine-2-carbonitrile;hydrochloride
CID 118798148
cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid
CID 172679647
bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)
CID 87462470
acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162064133
piperazine;bis(2,2,2-trifluoroacetic acid)
CID 88726631
1-[(2S)-azetidin-2-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 170906116
copper;2,2,2-trifluoroacetic acid;tetrahydrate
CID 175128506
acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
CID 173127305
cyclopropanamine;bis(2,2,2-trifluoroacetic acid)
CID 162300046

Frequently Asked Questions

What is the IUPAC name of (2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 174211158) is (2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCN1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is JPUSIQHCSFNMBD-WCCKRBBISA-N. The full InChI is InChI=1S/C4H6N2.C2HF3O2/c5-3-4-1-2-6-4;3-2(4,5)1(6)7/h4,6H,1-2H2;(H,6,7)/t4-;/m0./s1.
What are the key properties of (2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 196.13 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174211158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).