[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

C12H11ClF4N2O — CID 168844437

IUPAC[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C12H11ClF4N2O/c1-6-4-8(12(15,16)17)18-10(13)9(6)11(20)19-3-2-7(14)5-19/h4,7H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyVWEUXOVOEFSKJW-ZETCQYMHSA-N
MW310.68 g/mol
LogP3.25
Rot. Bonds1

About [2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 168844437) has the molecular formula C12H11ClF4N2O and a molecular weight of 310.68 g/mol. Its IUPAC name is [2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
PubChem CID168844437
Molecular FormulaC12H11ClF4N2O
Molecular Weight310.68 g/mol
Exact Mass310.05
IUPAC Name[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C12H11ClF4N2O/c1-6-4-8(12(15,16)17)18-10(13)9(6)11(20)19-3-2-7(14)5-19/h4,7H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyVWEUXOVOEFSKJW-ZETCQYMHSA-N
XLogP3.25
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.68
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of [2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (CID 168844437) is [2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for [2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is Cc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The InChIKey is VWEUXOVOEFSKJW-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11ClF4N2O/c1-6-4-8(12(15,16)17)18-10(13)9(6)11(20)19-3-2-7(14)5-19/h4,7H,2-3,5H2,1H3/t7-/m0/s1.
What are the key properties of [2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 310.68 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 168844437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).