3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine

C13H18F3NO — CID 170044878

IUPAC3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCC1=CC=C(OC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C13H18F3NO/c1-10-2-4-11(5-3-10)18-12-6-7-17(8-12)9-13(14,15)16/h2,4,12H,3,5-9H2,1H3
InChIKeyOKXKDZYQOYMAIX-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.26
Rot. Bonds3

About 3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine

3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine (PubChem CID 170044878) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine.

Molecular Properties

Compound Name3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine
PubChem CID170044878
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCC1=CC=C(OC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C13H18F3NO/c1-10-2-4-11(5-3-10)18-12-6-7-17(8-12)9-13(14,15)16/h2,4,12H,3,5-9H2,1H3
InChIKeyOKXKDZYQOYMAIX-UHFFFAOYSA-N
XLogP3.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine?
The IUPAC name of 3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine (CID 170044878) is 3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine.
What is the SMILES notation for 3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine?
The canonical SMILES for 3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine is CC1=CC=C(OC2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of 3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine?
The InChIKey is OKXKDZYQOYMAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-10-2-4-11(5-3-10)18-12-6-7-17(8-12)9-13(14,15)16/h2,4,12H,3,5-9H2,1H3.
What are the key properties of 3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine?
3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine has a molecular weight of 261.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohexa-1,3-dien-1-yl)oxy-1-(2,2,2-trifluoroethyl)pyrrolidine is sourced from PubChem (CID 170044878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).