1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine

C13H18F3N — CID 91378151

IUPAC1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine
SMILESCC1C(N2CCCC2)=CC=C(C(F)(F)F)C1C
InChIInChI=1S/C13H18F3N/c1-9-10(2)12(17-7-3-4-8-17)6-5-11(9)13(14,15)16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyIMTASYMFUYMSRR-UHFFFAOYSA-N
MW245.29 g/mol
LogP3.74
Rot. Bonds1

About 1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine

1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine (PubChem CID 91378151) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine.

Molecular Properties

Compound Name1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine
PubChem CID91378151
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine
SMILESCC1C(N2CCCC2)=CC=C(C(F)(F)F)C1C
InChIInChI=1S/C13H18F3N/c1-9-10(2)12(17-7-3-4-8-17)6-5-11(9)13(14,15)16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyIMTASYMFUYMSRR-UHFFFAOYSA-N
XLogP3.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine?
The IUPAC name of 1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine (CID 91378151) is 1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine.
What is the SMILES notation for 1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine?
The canonical SMILES for 1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine is CC1C(N2CCCC2)=CC=C(C(F)(F)F)C1C.
What is the InChIKey of 1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine?
The InChIKey is IMTASYMFUYMSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-9-10(2)12(17-7-3-4-8-17)6-5-11(9)13(14,15)16/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine?
1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine has a molecular weight of 245.29 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine is sourced from PubChem (CID 91378151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).