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

C7H7F3N2O — CID 579242

IUPAC1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=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
InChIKeyUAIMQUFKCWDSSH-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.06
Rot. Bonds

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

1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile (PubChem CID 579242) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile
PubChem CID579242
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=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
InChIKeyUAIMQUFKCWDSSH-UHFFFAOYSA-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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Related Compounds

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CID 45081037
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CID 58959868
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CID 59684989
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CID 68785102
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CID 68785301
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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile (CID 579242) is 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile?
The InChIKey is UAIMQUFKCWDSSH-UHFFFAOYSA-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.
What are the key properties of 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile?
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 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 579242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).