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

C13H18ClFN2 — CID 178196605

IUPAC(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine
SMILESCCCN1CC[C@H](N)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2/c1-2-6-17-7-5-12(16)13(17)9-3-4-10(14)11(15)8-9/h3-4,8,12-13H,2,5-7,16H2,1H3/t12-,13+/m0/s1
InChIKeyNUWGMAMCBPUAKZ-QWHCGFSZSA-N
MW256.75 g/mol
LogP2.96
Rot. Bonds3

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

(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine (PubChem CID 178196605) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine
PubChem CID178196605
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine
SMILESCCCN1CC[C@H](N)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFN2/c1-2-6-17-7-5-12(16)13(17)9-3-4-10(14)11(15)8-9/h3-4,8,12-13H,2,5-7,16H2,1H3/t12-,13+/m0/s1
InChIKeyNUWGMAMCBPUAKZ-QWHCGFSZSA-N
XLogP2.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine?
The IUPAC name of (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine (CID 178196605) is (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine.
What is the SMILES notation for (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine?
The canonical SMILES for (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine is CCCN1CC[C@H](N)[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine?
The InChIKey is NUWGMAMCBPUAKZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-2-6-17-7-5-12(16)13(17)9-3-4-10(14)11(15)8-9/h3-4,8,12-13H,2,5-7,16H2,1H3/t12-,13+/m0/s1.
What are the key properties of (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine?
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine has a molecular weight of 256.75 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine is sourced from PubChem (CID 178196605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).