[(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine

C9H14F3NO — CID 118640494

IUPAC[(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine
SMILESNC[C@H]1CCC=C(COC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO/c10-9(11,12)14-6-8-3-1-2-7(4-8)5-13/h3,7H,1-2,4-6,13H2/t7-/m0/s1
InChIKeyQTGZJRNHNHDCIT-ZETCQYMHSA-N
MW209.21 g/mol
LogP2.21
Rot. Bonds3

About [(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine

[(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine (PubChem CID 118640494) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is [(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine.

Molecular Properties

Compound Name[(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine
PubChem CID118640494
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name[(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine
SMILESNC[C@H]1CCC=C(COC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO/c10-9(11,12)14-6-8-3-1-2-7(4-8)5-13/h3,7H,1-2,4-6,13H2/t7-/m0/s1
InChIKeyQTGZJRNHNHDCIT-ZETCQYMHSA-N
XLogP2.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine?
The IUPAC name of [(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine (CID 118640494) is [(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine.
What is the SMILES notation for [(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine?
The canonical SMILES for [(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine is NC[C@H]1CCC=C(COC(F)(F)F)C1.
What is the InChIKey of [(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine?
The InChIKey is QTGZJRNHNHDCIT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F3NO/c10-9(11,12)14-6-8-3-1-2-7(4-8)5-13/h3,7H,1-2,4-6,13H2/t7-/m0/s1.
What are the key properties of [(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine?
[(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine has a molecular weight of 209.21 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(trifluoromethoxymethyl)cyclohex-3-en-1-yl]methanamine is sourced from PubChem (CID 118640494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).