2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine

C9H12F3NO — CID 165403764

IUPAC2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESNCCC1=C(OC(F)(F)F)CCC=C1
InChIInChI=1S/C9H12F3NO/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1,3H,2,4-6,13H2
InChIKeyMVUNLCXDBFKCEF-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.48
Rot. Bonds3

About 2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine

2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine (PubChem CID 165403764) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
PubChem CID165403764
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESNCCC1=C(OC(F)(F)F)CCC=C1
InChIInChI=1S/C9H12F3NO/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1,3H,2,4-6,13H2
InChIKeyMVUNLCXDBFKCEF-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine
CID 89214865
[4-(Trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine
CID 91017819
[2-(Trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methanamine
CID 177150022
[4-(Trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
CID 153688992
1-[5-(Trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine
CID 154541549
[3-Fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
CID 162566380
[4-(Difluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
CID 162604665
(Z)-2-[(Z)-prop-1-enyl]-3-(trifluoromethoxy)pent-2-en-1-amine
CID 177149843

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The IUPAC name of 2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine (CID 165403764) is 2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine.
What is the SMILES notation for 2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The canonical SMILES for 2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine is NCCC1=C(OC(F)(F)F)CCC=C1.
What is the InChIKey of 2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
The InChIKey is MVUNLCXDBFKCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1,3H,2,4-6,13H2.
What are the key properties of 2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine?
2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine has a molecular weight of 207.19 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine is sourced from PubChem (CID 165403764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).