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

C12H12F3NO — CID 116572633

IUPAC(4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCC1CNCC1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3NO/c1-6-4-16-5-8(6)12(17)7-2-3-9(13)11(15)10(7)14/h2-3,6,8,16H,4-5H2,1H3
InChIKeyLBKBBMSSNNNXFE-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.14
Rot. Bonds2

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

(4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone (PubChem CID 116572633) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is (4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name(4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone
PubChem CID116572633
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name(4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCC1CNCC1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3NO/c1-6-4-16-5-8(6)12(17)7-2-3-9(13)11(15)10(7)14/h2-3,6,8,16H,4-5H2,1H3
InChIKeyLBKBBMSSNNNXFE-UHFFFAOYSA-N
XLogP2.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-difluoro-3-methylphenyl)-(4-methylpyrrolidin-3-yl)methanone
CID 116572685
2,3,4-trifluoro-N-(3-methylpiperidin-4-yl)benzamide
CID 79886711
(2,2,3,3-tetramethylcyclopropyl)-(2,3,4-trifluorophenyl)methanone
CID 114971637
2,3,4-trifluoro-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120556103
(3-fluoro-4-methoxyphenyl)-(4-methylpyrrolidin-3-yl)methanone
CID 116572516
7-azabicyclo[2.2.1]heptan-2-yl-(2,3,4-trifluorophenyl)methanone
CID 116576075
N-(azetidin-3-yl)-2,3,4-trifluoro-N-propylbenzamide
CID 79749886
2,3,4-trifluoro-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 79749564
(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone
CID 62964101
(4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone
CID 116572660
2,3,4-trifluoro-N-methyl-N-piperidin-4-ylbenzamide
CID 79750025
6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone
CID 114971689

Frequently Asked Questions

What is the IUPAC name of (4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of (4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone (CID 116572633) is (4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for (4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for (4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone is CC1CNCC1C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of (4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone?
The InChIKey is LBKBBMSSNNNXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-6-4-16-5-8(6)12(17)7-2-3-9(13)11(15)10(7)14/h2-3,6,8,16H,4-5H2,1H3.
What are the key properties of (4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone?
(4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone has a molecular weight of 243.23 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpyrrolidin-3-yl)-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 116572633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).