2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine

C12H13F6N — CID 143596398

IUPAC2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine
SMILESCNCCC1=CCC(C(F)(F)F)=CC(C(F)(F)F)=C1
InChIInChI=1S/C12H13F6N/c1-19-5-4-8-2-3-9(11(13,14)15)7-10(6-8)12(16,17)18/h2,6-7,19H,3-5H2,1H3
InChIKeyHNYJSQYOTTVYMV-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.90
Rot. Bonds3

About 2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine

2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine (PubChem CID 143596398) has the molecular formula C12H13F6N and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine
PubChem CID143596398
Molecular FormulaC12H13F6N
Molecular Weight285.23 g/mol
Exact Mass285.10
IUPAC Name2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine
SMILESCNCCC1=CCC(C(F)(F)F)=CC(C(F)(F)F)=C1
InChIInChI=1S/C12H13F6N/c1-19-5-4-8-2-3-9(11(13,14)15)7-10(6-8)12(16,17)18/h2,6-7,19H,3-5H2,1H3
InChIKeyHNYJSQYOTTVYMV-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine (CID 143596398) is 2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine is CNCCC1=CCC(C(F)(F)F)=CC(C(F)(F)F)=C1.
What is the InChIKey of 2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine?
The InChIKey is HNYJSQYOTTVYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N/c1-19-5-4-8-2-3-9(11(13,14)15)7-10(6-8)12(16,17)18/h2,6-7,19H,3-5H2,1H3.
What are the key properties of 2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine?
2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine has a molecular weight of 285.23 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylethanamine is sourced from PubChem (CID 143596398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).