4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline

C22H22FN3 — CID 91201637

IUPAC4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline
SMILESNc1ccc(C2CC[C@@H](c3ccc(N)cc3)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FN3/c23-17-5-11-20(12-6-17)26-21(15-1-7-18(24)8-2-15)13-14-22(26)16-3-9-19(25)10-4-16/h1-12,21-22H,13-14,24-25H2/t21-,22?/m0/s1
InChIKeyLBJJTAOLJWMCKE-HMTLIYDFSA-N
MW347.44 g/mol
LogP5.07
Rot. Bonds3

About 4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline

4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline (PubChem CID 91201637) has the molecular formula C22H22FN3 and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline.

Molecular Properties

Compound Name4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline
PubChem CID91201637
Molecular FormulaC22H22FN3
Molecular Weight347.44 g/mol
Exact Mass347.18
IUPAC Name4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline
SMILESNc1ccc(C2CC[C@@H](c3ccc(N)cc3)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FN3/c23-17-5-11-20(12-6-17)26-21(15-1-7-18(24)8-2-15)13-14-22(26)16-3-9-19(25)10-4-16/h1-12,21-22H,13-14,24-25H2/t21-,22?/m0/s1
InChIKeyLBJJTAOLJWMCKE-HMTLIYDFSA-N
XLogP5.07
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline?
The IUPAC name of 4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline (CID 91201637) is 4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline.
What is the SMILES notation for 4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline?
The canonical SMILES for 4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline is Nc1ccc(C2CC[C@@H](c3ccc(N)cc3)N2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline?
The InChIKey is LBJJTAOLJWMCKE-HMTLIYDFSA-N. The full InChI is InChI=1S/C22H22FN3/c23-17-5-11-20(12-6-17)26-21(15-1-7-18(24)8-2-15)13-14-22(26)16-3-9-19(25)10-4-16/h1-12,21-22H,13-14,24-25H2/t21-,22?/m0/s1.
What are the key properties of 4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline?
4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline has a molecular weight of 347.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]aniline is sourced from PubChem (CID 91201637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).