(2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone

C12H12F3NO — CID 110728179

IUPAC(2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCC1CCCN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3NO/c1-7-3-2-6-16(7)12(17)8-4-5-9(13)11(15)10(8)14/h4-5,7H,2-3,6H2,1H3
InChIKeyIHPLEZNIAGBSPU-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.73
Rot. Bonds1

About (2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone

(2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone (PubChem CID 110728179) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is (2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name(2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
PubChem CID110728179
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name(2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCC1CCCN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3NO/c1-7-3-2-6-16(7)12(17)8-4-5-9(13)11(15)10(8)14/h4-5,7H,2-3,6H2,1H3
InChIKeyIHPLEZNIAGBSPU-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile
CID 79016668
(5-amino-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 60974941
(4-chloro-2-hydroxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 60975104
(2,4-difluorophenyl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 2347956
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711890
(2-fluoro-4-methoxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 103709651
[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 79757723
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371
(2,3-difluoro-5-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 593303
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 176731070
(4-chloro-2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43176497

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of (2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone (CID 110728179) is (2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for (2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for (2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone is CC1CCCN1C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of (2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone?
The InChIKey is IHPLEZNIAGBSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-7-3-2-6-16(7)12(17)8-4-5-9(13)11(15)10(8)14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of (2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone?
(2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone has a molecular weight of 243.23 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 110728179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).