N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline

C15H21F3N2O — CID 69242280

IUPACN-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline
SMILESFC(F)(F)CCOc1cccc(NCCN2CCCC2)c1
InChIInChI=1S/C15H21F3N2O/c16-15(17,18)6-11-21-14-5-3-4-13(12-14)19-7-10-20-8-1-2-9-20/h3-5,12,19H,1-2,6-11H2
InChIKeyPXGFNJLJMVPAPE-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.53
Rot. Bonds7

About N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline

N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline (PubChem CID 69242280) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline
PubChem CID69242280
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline
SMILESFC(F)(F)CCOc1cccc(NCCN2CCCC2)c1
InChIInChI=1S/C15H21F3N2O/c16-15(17,18)6-11-21-14-5-3-4-13(12-14)19-7-10-20-8-1-2-9-20/h3-5,12,19H,1-2,6-11H2
InChIKeyPXGFNJLJMVPAPE-UHFFFAOYSA-N
XLogP3.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline (CID 69242280) is N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline is FC(F)(F)CCOc1cccc(NCCN2CCCC2)c1.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline?
The InChIKey is PXGFNJLJMVPAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c16-15(17,18)6-11-21-14-5-3-4-13(12-14)19-7-10-20-8-1-2-9-20/h3-5,12,19H,1-2,6-11H2.
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline?
N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline has a molecular weight of 302.34 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-3-(3,3,3-trifluoropropoxy)aniline is sourced from PubChem (CID 69242280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).