N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine

C17H22F4N2O — CID 127049763

IUPACN-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
SMILESFc1cccc(CN(C2CCOCC2)C2CCNC2)c1C(F)(F)F
InChIInChI=1S/C17H22F4N2O/c18-15-3-1-2-12(16(15)17(19,20)21)11-23(14-4-7-22-10-14)13-5-8-24-9-6-13/h1-3,13-14,22H,4-11H2
InChIKeyVWGQRLFYWPDXNG-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.19
Rot. Bonds4

About N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine

N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine (PubChem CID 127049763) has the molecular formula C17H22F4N2O and a molecular weight of 346.37 g/mol. Its IUPAC name is N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
PubChem CID127049763
Molecular FormulaC17H22F4N2O
Molecular Weight346.37 g/mol
Exact Mass346.17
IUPAC NameN-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
SMILESFc1cccc(CN(C2CCOCC2)C2CCNC2)c1C(F)(F)F
InChIInChI=1S/C17H22F4N2O/c18-15-3-1-2-12(16(15)17(19,20)21)11-23(14-4-7-22-10-14)13-5-8-24-9-6-13/h1-3,13-14,22H,4-11H2
InChIKeyVWGQRLFYWPDXNG-UHFFFAOYSA-N
XLogP3.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The IUPAC name of N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine (CID 127049763) is N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The canonical SMILES for N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine is Fc1cccc(CN(C2CCOCC2)C2CCNC2)c1C(F)(F)F.
What is the InChIKey of N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The InChIKey is VWGQRLFYWPDXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2O/c18-15-3-1-2-12(16(15)17(19,20)21)11-23(14-4-7-22-10-14)13-5-8-24-9-6-13/h1-3,13-14,22H,4-11H2.
What are the key properties of N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine has a molecular weight of 346.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 127049763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).