(2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol

C13H15F5N2O — CID 71014371

IUPAC(2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol
SMILESN[C@@H]1CN([C@@H](CO)C(F)(F)F)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F5N2O/c14-9-2-1-7(3-10(9)15)8-4-20(5-11(8)19)12(6-21)13(16,17)18/h1-3,8,11-12,21H,4-6,19H2/t8-,11+,12-/m0/s1
InChIKeyCMSFPXCNFQVSIR-AXTRIDKLSA-N
MW310.27 g/mol
LogP1.61
Rot. Bonds3

About (2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol

(2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol (PubChem CID 71014371) has the molecular formula C13H15F5N2O and a molecular weight of 310.27 g/mol. Its IUPAC name is (2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol
PubChem CID71014371
Molecular FormulaC13H15F5N2O
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name(2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol
SMILESN[C@@H]1CN([C@@H](CO)C(F)(F)F)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F5N2O/c14-9-2-1-7(3-10(9)15)8-4-20(5-11(8)19)12(6-21)13(16,17)18/h1-3,8,11-12,21H,4-6,19H2/t8-,11+,12-/m0/s1
InChIKeyCMSFPXCNFQVSIR-AXTRIDKLSA-N
XLogP1.61
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol?
The IUPAC name of (2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol (CID 71014371) is (2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for (2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for (2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol is N[C@@H]1CN([C@@H](CO)C(F)(F)F)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol?
The InChIKey is CMSFPXCNFQVSIR-AXTRIDKLSA-N. The full InChI is InChI=1S/C13H15F5N2O/c14-9-2-1-7(3-10(9)15)8-4-20(5-11(8)19)12(6-21)13(16,17)18/h1-3,8,11-12,21H,4-6,19H2/t8-,11+,12-/m0/s1.
What are the key properties of (2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol?
(2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol has a molecular weight of 310.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 71014371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).