(3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine

C16H15ClFN — CID 90406060

IUPAC(3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine
SMILESFc1ccc([C@H]2CNC[C@@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C16H15ClFN/c17-16-4-2-1-3-13(16)15-10-19-9-14(15)11-5-7-12(18)8-6-11/h1-8,14-15,19H,9-10H2/t14-,15-/m1/s1
InChIKeyBJZOSGPGEDQGOU-HUUCEWRRSA-N
MW275.75 g/mol
LogP3.95
Rot. Bonds2

About (3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine

(3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine (PubChem CID 90406060) has the molecular formula C16H15ClFN and a molecular weight of 275.75 g/mol. Its IUPAC name is (3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine
PubChem CID90406060
Molecular FormulaC16H15ClFN
Molecular Weight275.75 g/mol
Exact Mass275.09
IUPAC Name(3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine
SMILESFc1ccc([C@H]2CNC[C@@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C16H15ClFN/c17-16-4-2-1-3-13(16)15-10-19-9-14(15)11-5-7-12(18)8-6-11/h1-8,14-15,19H,9-10H2/t14-,15-/m1/s1
InChIKeyBJZOSGPGEDQGOU-HUUCEWRRSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine?
The IUPAC name of (3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine (CID 90406060) is (3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine.
What is the SMILES notation for (3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine?
The canonical SMILES for (3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine is Fc1ccc([C@H]2CNC[C@@H]2c2ccccc2Cl)cc1.
What is the InChIKey of (3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine?
The InChIKey is BJZOSGPGEDQGOU-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H15ClFN/c17-16-4-2-1-3-13(16)15-10-19-9-14(15)11-5-7-12(18)8-6-11/h1-8,14-15,19H,9-10H2/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine?
(3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine has a molecular weight of 275.75 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine is sourced from PubChem (CID 90406060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).