4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol

C13H16F3NO2 — CID 103542210

IUPAC4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol
SMILESCOC1CCN(Cc2ccc(O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3NO2/c1-19-10-4-5-17(8-10)7-9-2-3-12(18)11(6-9)13(14,15)16/h2-3,6,10,18H,4-5,7-8H2,1H3
InChIKeyDLRHKQXBUILKLR-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.63
Rot. Bonds3

About 4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol

4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol (PubChem CID 103542210) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol
PubChem CID103542210
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol
SMILESCOC1CCN(Cc2ccc(O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3NO2/c1-19-10-4-5-17(8-10)7-9-2-3-12(18)11(6-9)13(14,15)16/h2-3,6,10,18H,4-5,7-8H2,1H3
InChIKeyDLRHKQXBUILKLR-UHFFFAOYSA-N
XLogP2.63
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol (CID 103542210) is 4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol is COC1CCN(Cc2ccc(O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol?
The InChIKey is DLRHKQXBUILKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-19-10-4-5-17(8-10)7-9-2-3-12(18)11(6-9)13(14,15)16/h2-3,6,10,18H,4-5,7-8H2,1H3.
What are the key properties of 4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol?
4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol has a molecular weight of 275.27 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 103542210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).