2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine

C14H17F6N — CID 166960930

IUPAC2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine
SMILESC=C(/C=C(\C=C(/C)C(F)(F)F)C(F)(F)F)N1CCCC1C
InChIInChI=1S/C14H17F6N/c1-9(13(15,16)17)7-12(14(18,19)20)8-11(3)21-6-4-5-10(21)2/h7-8,10H,3-6H2,1-2H3/b9-7+,12-8+
InChIKeyZLHSCTABHWCRLX-BRVZEXMBSA-N
MW313.29 g/mol
LogP4.98
Rot. Bonds3

About 2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine

2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine (PubChem CID 166960930) has the molecular formula C14H17F6N and a molecular weight of 313.29 g/mol. Its IUPAC name is 2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine.

Molecular Properties

Compound Name2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine
PubChem CID166960930
Molecular FormulaC14H17F6N
Molecular Weight313.29 g/mol
Exact Mass313.13
IUPAC Name2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine
SMILESC=C(/C=C(\C=C(/C)C(F)(F)F)C(F)(F)F)N1CCCC1C
InChIInChI=1S/C14H17F6N/c1-9(13(15,16)17)7-12(14(18,19)20)8-11(3)21-6-4-5-10(21)2/h7-8,10H,3-6H2,1-2H3/b9-7+,12-8+
InChIKeyZLHSCTABHWCRLX-BRVZEXMBSA-N
XLogP4.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine?
The IUPAC name of 2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine (CID 166960930) is 2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine.
What is the SMILES notation for 2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine?
The canonical SMILES for 2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine is C=C(/C=C(\C=C(/C)C(F)(F)F)C(F)(F)F)N1CCCC1C.
What is the InChIKey of 2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine?
The InChIKey is ZLHSCTABHWCRLX-BRVZEXMBSA-N. The full InChI is InChI=1S/C14H17F6N/c1-9(13(15,16)17)7-12(14(18,19)20)8-11(3)21-6-4-5-10(21)2/h7-8,10H,3-6H2,1-2H3/b9-7+,12-8+.
What are the key properties of 2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine?
2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine has a molecular weight of 313.29 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine is sourced from PubChem (CID 166960930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).