2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine

C9H12F3NO — CID 155416850

IUPAC2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine
SMILESNCCOC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C9H12F3NO/c10-9(11,12)7-1-3-8(4-2-7)14-6-5-13/h1,3-4,7H,2,5-6,13H2
InChIKeyBMMFPPCYNVJJQM-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.98
Rot. Bonds3

About 2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine

2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine (PubChem CID 155416850) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine
PubChem CID155416850
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine
SMILESNCCOC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C9H12F3NO/c10-9(11,12)7-1-3-8(4-2-7)14-6-5-13/h1,3-4,7H,2,5-6,13H2
InChIKeyBMMFPPCYNVJJQM-UHFFFAOYSA-N
XLogP1.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine?
The IUPAC name of 2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine (CID 155416850) is 2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine.
What is the SMILES notation for 2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine?
The canonical SMILES for 2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine is NCCOC1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of 2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine?
The InChIKey is BMMFPPCYNVJJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c10-9(11,12)7-1-3-8(4-2-7)14-6-5-13/h1,3-4,7H,2,5-6,13H2.
What are the key properties of 2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine?
2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine has a molecular weight of 207.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethanamine is sourced from PubChem (CID 155416850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).