(3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine

C12H15ClFN — CID 146238447

IUPAC(3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine
SMILESC[C@H]1CN(C)C[C@@H]1c1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFN/c1-8-6-15(2)7-10(8)9-4-3-5-11(14)12(9)13/h3-5,8,10H,6-7H2,1-2H3/t8-,10-/m0/s1
InChIKeyPUCPSBPFRBSSJU-WPRPVWTQSA-N
MW227.71 g/mol
LogP3.14
Rot. Bonds1

About (3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine

(3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine (PubChem CID 146238447) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is (3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine
PubChem CID146238447
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name(3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine
SMILESC[C@H]1CN(C)C[C@@H]1c1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFN/c1-8-6-15(2)7-10(8)9-4-3-5-11(14)12(9)13/h3-5,8,10H,6-7H2,1-2H3/t8-,10-/m0/s1
InChIKeyPUCPSBPFRBSSJU-WPRPVWTQSA-N
XLogP3.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(2-Chlorobenzyl)pyrrolidine
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1-(3-Chloro-4-fluorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
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Pyrrolidine, 3-(m-chlorophenyl)-1-methyl-3-propyl-
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3-(2-Chlorophenyl)-3-fluoropyrrolidine hydrochloride
CID 112756457
4-(2-Chlorophenyl)-1-methyl-1,2,3,6-tetrahydropyridine
CID 189335
2-[(2-Chloro-6-fluorophenyl)methyl]pyrrolidine hydrochloride
CID 42956327
3-(2-Chlorophenyl)-2,2-dimethylpyrrolidine hydrochloride
CID 126812340
3-(4-Chloro-3-fluorophenyl)pyrrolidine hydrochloride
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3-(2-Chloro-4-fluorophenyl)pyrrolidine hydrochloride
CID 169498288

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine?
The IUPAC name of (3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine (CID 146238447) is (3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine.
What is the SMILES notation for (3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine?
The canonical SMILES for (3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine is C[C@H]1CN(C)C[C@@H]1c1cccc(F)c1Cl.
What is the InChIKey of (3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine?
The InChIKey is PUCPSBPFRBSSJU-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-8-6-15(2)7-10(8)9-4-3-5-11(14)12(9)13/h3-5,8,10H,6-7H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of (3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine?
(3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine has a molecular weight of 227.71 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2-chloro-3-fluorophenyl)-1,4-dimethylpyrrolidine is sourced from PubChem (CID 146238447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).