(3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine

C13H17ClFNO — CID 142600148

IUPAC(3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine
SMILESCOCC[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-17-7-5-10-4-6-16(9-10)11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9H2,1H3/t10-/m0/s1
InChIKeyAMRHHPAWHRQMBK-JTQLQIEISA-N
MW257.74 g/mol
LogP3.34
Rot. Bonds4

About (3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine

(3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine (PubChem CID 142600148) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is (3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine
PubChem CID142600148
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name(3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine
SMILESCOCC[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-17-7-5-10-4-6-16(9-10)11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9H2,1H3/t10-/m0/s1
InChIKeyAMRHHPAWHRQMBK-JTQLQIEISA-N
XLogP3.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-Chloro-2-fluorophenyl)-1-oxa-6-azaspiro[2.5]octane
CID 118904081
methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate
CID 122663528
1-(4-Chloro-2,6-difluorophenyl)-4-(methoxymethyl)piperidine
CID 137382931
Methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate
CID 142600031
methyl 2-[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate
CID 142600273
methyl 2-[(3R)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate
CID 154635402
[1-(4-Chloro-2-fluorophenyl)piperidin-4-yl]methanol
CID 170087109
Methyl 1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate
CID 175437234
1-(4-Chloro-3-fluorophenyl)-4-(dimethoxymethyl)piperidine
CID 176155731
[(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methanol
CID 176173178
[3-(5-Chloro-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 176563358
[(1S,5R)-3-(5-chloro-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 176563669

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine?
The IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine (CID 142600148) is (3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine.
What is the SMILES notation for (3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine?
The canonical SMILES for (3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine is COCC[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine?
The InChIKey is AMRHHPAWHRQMBK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-17-7-5-10-4-6-16(9-10)11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine?
(3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine has a molecular weight of 257.74 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)pyrrolidine is sourced from PubChem (CID 142600148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).