1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine

C21H25F3N2O2 — CID 134389097

IUPAC1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine
SMILESCC(NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCC2CCCN2)cc1
InChIInChI=1S/C21H25F3N2O2/c1-15(26-28-13-16-4-8-18(9-5-16)21(22,23)24)17-6-10-20(11-7-17)27-14-19-3-2-12-25-19/h4-11,15,19,25-26H,2-3,12-14H2,1H3
InChIKeyVCSNUSRMZDHJJE-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.62
Rot. Bonds8

About 1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine

1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine (PubChem CID 134389097) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine.

Molecular Properties

Compound Name1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine
PubChem CID134389097
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine
SMILESCC(NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCC2CCCN2)cc1
InChIInChI=1S/C21H25F3N2O2/c1-15(26-28-13-16-4-8-18(9-5-16)21(22,23)24)17-6-10-20(11-7-17)27-14-19-3-2-12-25-19/h4-11,15,19,25-26H,2-3,12-14H2,1H3
InChIKeyVCSNUSRMZDHJJE-UHFFFAOYSA-N
XLogP4.62
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine;hydrochloride
CID 68998882
(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 102820030
2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 129319981
2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine;hydrochloride
CID 69001620
N-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methoxy]formamide
CID 145418762
hydron;(2R)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine;chloride
CID 69001552
2-pyrrolidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 61366605
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930
2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 43150630
1-(4-tert-butylphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106637049
hydron;(2R)-2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine;chloride
CID 69001652
N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 81371157

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine?
The IUPAC name of 1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine (CID 134389097) is 1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine.
What is the SMILES notation for 1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine?
The canonical SMILES for 1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine is CC(NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCC2CCCN2)cc1.
What is the InChIKey of 1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine?
The InChIKey is VCSNUSRMZDHJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-15(26-28-13-16-4-8-18(9-5-16)21(22,23)24)17-6-10-20(11-7-17)27-14-19-3-2-12-25-19/h4-11,15,19,25-26H,2-3,12-14H2,1H3.
What are the key properties of 1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine?
1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine has a molecular weight of 394.44 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyrrolidin-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanamine is sourced from PubChem (CID 134389097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).