3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine

C12H14F3N — CID 70944553

IUPAC3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine
SMILESFC(F)(F)C1C=CC=CC(C2CCNC2)=C1
InChIInChI=1S/C12H14F3N/c13-12(14,15)11-4-2-1-3-9(7-11)10-5-6-16-8-10/h1-4,7,10-11,16H,5-6,8H2
InChIKeyFHKOEAHNRLIKDX-UHFFFAOYSA-N
MW229.25 g/mol
LogP2.83
Rot. Bonds1

About 3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine

3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine (PubChem CID 70944553) has the molecular formula C12H14F3N and a molecular weight of 229.25 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine
PubChem CID70944553
Molecular FormulaC12H14F3N
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine
SMILESFC(F)(F)C1C=CC=CC(C2CCNC2)=C1
InChIInChI=1S/C12H14F3N/c13-12(14,15)11-4-2-1-3-9(7-11)10-5-6-16-8-10/h1-4,7,10-11,16H,5-6,8H2
InChIKeyFHKOEAHNRLIKDX-UHFFFAOYSA-N
XLogP2.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine?
The IUPAC name of 3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine (CID 70944553) is 3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine.
What is the SMILES notation for 3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine?
The canonical SMILES for 3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine is FC(F)(F)C1C=CC=CC(C2CCNC2)=C1.
What is the InChIKey of 3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine?
The InChIKey is FHKOEAHNRLIKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c13-12(14,15)11-4-2-1-3-9(7-11)10-5-6-16-8-10/h1-4,7,10-11,16H,5-6,8H2.
What are the key properties of 3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine?
3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine has a molecular weight of 229.25 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine is sourced from PubChem (CID 70944553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).