2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine

C12H20F3NO — CID 62572527

IUPAC2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine
SMILESCC1CC=CCC1COCCNCC(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-10-4-2-3-5-11(10)8-17-7-6-16-9-12(13,14)15/h2-3,10-11,16H,4-9H2,1H3
InChIKeyKGFXRLKWMPFRMZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.76
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine

2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine (PubChem CID 62572527) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine
PubChem CID62572527
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine
SMILESCC1CC=CCC1COCCNCC(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-10-4-2-3-5-11(10)8-17-7-6-16-9-12(13,14)15/h2-3,10-11,16H,4-9H2,1H3
InChIKeyKGFXRLKWMPFRMZ-UHFFFAOYSA-N
XLogP2.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine (CID 62572527) is 2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine is CC1CC=CCC1COCCNCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine?
The InChIKey is KGFXRLKWMPFRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-10-4-2-3-5-11(10)8-17-7-6-16-9-12(13,14)15/h2-3,10-11,16H,4-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine?
2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine has a molecular weight of 251.29 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]ethanamine is sourced from PubChem (CID 62572527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).