1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine

C13H18F5N — CID 145229121

IUPAC1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCC1CCN(CC(F)(F)F)C1.FC1=C(F)CCC=C1
InChIInChI=1S/C7H12F3N.C6H6F2/c1-6-2-3-11(4-6)5-7(8,9)10;7-5-3-1-2-4-6(5)8/h6H,2-5H2,1H3;1,3H,2,4H2
InChIKeyNPWMHRVBOWHKHF-UHFFFAOYSA-N
MW283.28 g/mol
LogP4.38
Rot. Bonds1

About 1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine

1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine (PubChem CID 145229121) has the molecular formula C13H18F5N and a molecular weight of 283.28 g/mol. Its IUPAC name is 1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine.

Molecular Properties

Compound Name1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine
PubChem CID145229121
Molecular FormulaC13H18F5N
Molecular Weight283.28 g/mol
Exact Mass283.14
IUPAC Name1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESCC1CCN(CC(F)(F)F)C1.FC1=C(F)CCC=C1
InChIInChI=1S/C7H12F3N.C6H6F2/c1-6-2-3-11(4-6)5-7(8,9)10;7-5-3-1-2-4-6(5)8/h6H,2-5H2,1H3;1,3H,2,4H2
InChIKeyNPWMHRVBOWHKHF-UHFFFAOYSA-N
XLogP4.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine?
The IUPAC name of 1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine (CID 145229121) is 1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine.
What is the SMILES notation for 1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine?
The canonical SMILES for 1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine is CC1CCN(CC(F)(F)F)C1.FC1=C(F)CCC=C1.
What is the InChIKey of 1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine?
The InChIKey is NPWMHRVBOWHKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N.C6H6F2/c1-6-2-3-11(4-6)5-7(8,9)10;7-5-3-1-2-4-6(5)8/h6H,2-5H2,1H3;1,3H,2,4H2.
What are the key properties of 1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine?
1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine has a molecular weight of 283.28 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluorocyclohexa-1,3-diene;3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine is sourced from PubChem (CID 145229121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).