2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline

C11H11F5N2O — CID 171121686

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline
SMILESNc1cc(OC(F)(F)F)ccc1N1CCC(F)(F)C1
InChIInChI=1S/C11H11F5N2O/c12-10(13)3-4-18(6-10)9-2-1-7(5-8(9)17)19-11(14,15)16/h1-2,5H,3-4,6,17H2
InChIKeyQPSYIXKVNAKLDR-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.01
Rot. Bonds2

About 2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline

2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline (PubChem CID 171121686) has the molecular formula C11H11F5N2O and a molecular weight of 282.21 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline
PubChem CID171121686
Molecular FormulaC11H11F5N2O
Molecular Weight282.21 g/mol
Exact Mass282.08
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline
SMILESNc1cc(OC(F)(F)F)ccc1N1CCC(F)(F)C1
InChIInChI=1S/C11H11F5N2O/c12-10(13)3-4-18(6-10)9-2-1-7(5-8(9)17)19-11(14,15)16/h1-2,5H,3-4,6,17H2
InChIKeyQPSYIXKVNAKLDR-UHFFFAOYSA-N
XLogP3.01
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline (CID 171121686) is 2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline is Nc1cc(OC(F)(F)F)ccc1N1CCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline?
The InChIKey is QPSYIXKVNAKLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2O/c12-10(13)3-4-18(6-10)9-2-1-7(5-8(9)17)19-11(14,15)16/h1-2,5H,3-4,6,17H2.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline?
2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline has a molecular weight of 282.21 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 171121686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).