(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile

C7H7F3N2O — CID 45080890

IUPAC(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3N2O/c8-7(9,10)6(13)12-3-1-2-5(12)4-11/h5H,1-3H2/t5-/m0/s1
InChIKeyUAIMQUFKCWDSSH-YFKPBYRVSA-N
MW192.14 g/mol
LogP1.06
Rot. Bonds

About (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile

(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile (PubChem CID 45080890) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile
PubChem CID45080890
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3N2O/c8-7(9,10)6(13)12-3-1-2-5(12)4-11/h5H,1-3H2/t5-/m0/s1
InChIKeyUAIMQUFKCWDSSH-YFKPBYRVSA-N
XLogP1.06
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile (CID 45080890) is (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile?
The InChIKey is UAIMQUFKCWDSSH-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H7F3N2O/c8-7(9,10)6(13)12-3-1-2-5(12)4-11/h5H,1-3H2/t5-/m0/s1.
What are the key properties of (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile?
(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile has a molecular weight of 192.14 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 45080890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).