(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine

C13H18ClFN2O — CID 95359042

IUPAC(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
SMILESCOCCN1CC[C@H](N)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2O/c1-18-7-6-17-5-4-12(16)13(17)9-2-3-10(14)11(15)8-9/h2-3,8,12-13H,4-7,16H2,1H3/t12-,13-/m0/s1
InChIKeySRFNNMNKCZZXJY-STQMWFEESA-N
MW272.75 g/mol
LogP2.20
Rot. Bonds4

About (2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine

(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine (PubChem CID 95359042) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is (2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
PubChem CID95359042
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
SMILESCOCCN1CC[C@H](N)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2O/c1-18-7-6-17-5-4-12(16)13(17)9-2-3-10(14)11(15)8-9/h2-3,8,12-13H,4-7,16H2,1H3/t12-,13-/m0/s1
InChIKeySRFNNMNKCZZXJY-STQMWFEESA-N
XLogP2.20
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The IUPAC name of (2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine (CID 95359042) is (2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine.
What is the SMILES notation for (2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The canonical SMILES for (2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine is COCCN1CC[C@H](N)[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
The InChIKey is SRFNNMNKCZZXJY-STQMWFEESA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-18-7-6-17-5-4-12(16)13(17)9-2-3-10(14)11(15)8-9/h2-3,8,12-13H,4-7,16H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine?
(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine has a molecular weight of 272.75 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine is sourced from PubChem (CID 95359042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).