1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile

C12H9F3N2O — CID 79016668

IUPAC1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H9F3N2O/c13-9-4-3-8(10(14)11(9)15)12(18)17-5-1-2-7(17)6-16/h3-4,7H,1-2,5H2
InChIKeyRQCUWKOFEHGLNP-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.23
Rot. Bonds1

About 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile

1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile (PubChem CID 79016668) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile
PubChem CID79016668
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H9F3N2O/c13-9-4-3-8(10(14)11(9)15)12(18)17-5-1-2-7(17)6-16/h3-4,7H,1-2,5H2
InChIKeyRQCUWKOFEHGLNP-UHFFFAOYSA-N
XLogP2.23
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 113399970
1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile
CID 114029268
(2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 110728179
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 107671433
1-(3-fluoropyridine-4-carbonyl)piperidine-2-carbonitrile
CID 64949689
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371
[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 79757723
1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile
CID 114027649
1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile
CID 107729572
1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile
CID 115369074
1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carbonitrile
CID 106501014
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile (CID 79016668) is 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile?
The InChIKey is RQCUWKOFEHGLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-9-4-3-8(10(14)11(9)15)12(18)17-5-1-2-7(17)6-16/h3-4,7H,1-2,5H2.
What are the key properties of 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile?
1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile has a molecular weight of 254.21 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 79016668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).