2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine

C17H16ClF3N2O — CID 56710055

IUPAC2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(Oc2ccc(CN3CCCC3)cc2Cl)c1
InChIInChI=1S/C17H16ClF3N2O/c18-14-9-12(11-23-7-1-2-8-23)3-4-15(14)24-16-10-13(5-6-22-16)17(19,20)21/h3-6,9-10H,1-2,7-8,11H2
InChIKeyVDIGBGRUKZANSW-UHFFFAOYSA-N
MW356.78 g/mol
LogP5.14
Rot. Bonds4

About 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine

2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine (PubChem CID 56710055) has the molecular formula C17H16ClF3N2O and a molecular weight of 356.78 g/mol. Its IUPAC name is 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine
PubChem CID56710055
Molecular FormulaC17H16ClF3N2O
Molecular Weight356.78 g/mol
Exact Mass356.09
IUPAC Name2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(Oc2ccc(CN3CCCC3)cc2Cl)c1
InChIInChI=1S/C17H16ClF3N2O/c18-14-9-12(11-23-7-1-2-8-23)3-4-15(14)24-16-10-13(5-6-22-16)17(19,20)21/h3-6,9-10H,1-2,7-8,11H2
InChIKeyVDIGBGRUKZANSW-UHFFFAOYSA-N
XLogP5.14
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.78
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine (CID 56710055) is 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine is FC(F)(F)c1ccnc(Oc2ccc(CN3CCCC3)cc2Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine?
The InChIKey is VDIGBGRUKZANSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O/c18-14-9-12(11-23-7-1-2-8-23)3-4-15(14)24-16-10-13(5-6-22-16)17(19,20)21/h3-6,9-10H,1-2,7-8,11H2.
What are the key properties of 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine?
2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine has a molecular weight of 356.78 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 56710055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).