[(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone

C18H16ClF2NO — CID 51416244

IUPAC[(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone
SMILESCN1C[C@@H](C(=O)c2ccc(F)cc2)[C@H](c2c(F)cccc2Cl)C1
InChIInChI=1S/C18H16ClF2NO/c1-22-9-13(17-15(19)3-2-4-16(17)21)14(10-22)18(23)11-5-7-12(20)8-6-11/h2-8,13-14H,9-10H2,1H3/t13-,14-/m1/s1
InChIKeyOAJSJXJVFWZAFZ-ZIAGYGMSSA-N
MW335.78 g/mol
LogP4.15
Rot. Bonds3

About [(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone

[(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone (PubChem CID 51416244) has the molecular formula C18H16ClF2NO and a molecular weight of 335.78 g/mol. Its IUPAC name is [(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone
PubChem CID51416244
Molecular FormulaC18H16ClF2NO
Molecular Weight335.78 g/mol
Exact Mass335.09
IUPAC Name[(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone
SMILESCN1C[C@@H](C(=O)c2ccc(F)cc2)[C@H](c2c(F)cccc2Cl)C1
InChIInChI=1S/C18H16ClF2NO/c1-22-9-13(17-15(19)3-2-4-16(17)21)14(10-22)18(23)11-5-7-12(20)8-6-11/h2-8,13-14H,9-10H2,1H3/t13-,14-/m1/s1
InChIKeyOAJSJXJVFWZAFZ-ZIAGYGMSSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone (CID 51416244) is [(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone is CN1C[C@@H](C(=O)c2ccc(F)cc2)[C@H](c2c(F)cccc2Cl)C1.
What is the InChIKey of [(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone?
The InChIKey is OAJSJXJVFWZAFZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H16ClF2NO/c1-22-9-13(17-15(19)3-2-4-16(17)21)14(10-22)18(23)11-5-7-12(20)8-6-11/h2-8,13-14H,9-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of [(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone?
[(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone has a molecular weight of 335.78 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(2-chloro-6-fluorophenyl)-1-methylpyrrolidin-3-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 51416244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).