(2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone

C15H13ClFNOS — CID 164640069

IUPAC(2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CC[C@H](c2cccs2)C1
InChIInChI=1S/C15H13ClFNOS/c16-13-8-11(17)3-4-12(13)15(19)18-6-5-10(9-18)14-2-1-7-20-14/h1-4,7-8,10H,5-6,9H2/t10-/m0/s1
InChIKeyGDVIKTWHWDXXSJ-JTQLQIEISA-N
MW309.79 g/mol
LogP4.17
Rot. Bonds2

About (2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone (PubChem CID 164640069) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone
PubChem CID164640069
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name(2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CC[C@H](c2cccs2)C1
InChIInChI=1S/C15H13ClFNOS/c16-13-8-11(17)3-4-12(13)15(19)18-6-5-10(9-18)14-2-1-7-20-14/h1-4,7-8,10H,5-6,9H2/t10-/m0/s1
InChIKeyGDVIKTWHWDXXSJ-JTQLQIEISA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone (CID 164640069) is (2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CC[C@H](c2cccs2)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is GDVIKTWHWDXXSJ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13ClFNOS/c16-13-8-11(17)3-4-12(13)15(19)18-6-5-10(9-18)14-2-1-7-20-14/h1-4,7-8,10H,5-6,9H2/t10-/m0/s1.
What are the key properties of (2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 309.79 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 164640069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).