1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine

C11H13F6N — CID 91012112

IUPAC1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine
SMILESCNC(C)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C11H13F6N/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-4,6,8,18H,5H2,1-2H3
InChIKeyMWKMRFRXDUQHSE-UHFFFAOYSA-N
MW273.22 g/mol
LogP3.59
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine

1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine (PubChem CID 91012112) has the molecular formula C11H13F6N and a molecular weight of 273.22 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine
PubChem CID91012112
Molecular FormulaC11H13F6N
Molecular Weight273.22 g/mol
Exact Mass273.10
IUPAC Name1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine
SMILESCNC(C)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C11H13F6N/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-4,6,8,18H,5H2,1-2H3
InChIKeyMWKMRFRXDUQHSE-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine (CID 91012112) is 1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine is CNC(C)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine?
The InChIKey is MWKMRFRXDUQHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6N/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-4,6,8,18H,5H2,1-2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine?
1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine has a molecular weight of 273.22 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine is sourced from PubChem (CID 91012112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).