1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C11H13F3N2O — CID 53408258

IUPAC1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESNc1ccc(N2CCC(O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)9-5-7(15)1-2-10(9)16-4-3-8(17)6-16/h1-2,5,8,17H,3-4,6,15H2
InChIKeyDWGVBUOKDUXKOM-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.86
Rot. Bonds1

About 1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 53408258) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID53408258
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESNc1ccc(N2CCC(O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)9-5-7(15)1-2-10(9)16-4-3-8(17)6-16/h1-2,5,8,17H,3-4,6,15H2
InChIKeyDWGVBUOKDUXKOM-UHFFFAOYSA-N
XLogP1.86
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 53408258) is 1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is Nc1ccc(N2CCC(O)C2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is DWGVBUOKDUXKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c12-11(13,14)9-5-7(15)1-2-10(9)16-4-3-8(17)6-16/h1-2,5,8,17H,3-4,6,15H2.
What are the key properties of 1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 246.23 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 53408258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).