2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine

C13H20F3NO — CID 167080864

IUPAC2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine
SMILESCOC1=CC[C@H](CCN(C)C)CC(C(F)(F)F)=C1
InChIInChI=1S/C13H20F3NO/c1-17(2)7-6-10-4-5-12(18-3)9-11(8-10)13(14,15)16/h5,9-10H,4,6-8H2,1-3H3/t10-/m1/s1
InChIKeyGJLDDWAIRRPQFR-SNVBAGLBSA-N
MW263.30 g/mol
LogP3.37
Rot. Bonds4

About 2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine

2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine (PubChem CID 167080864) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine
PubChem CID167080864
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine
SMILESCOC1=CC[C@H](CCN(C)C)CC(C(F)(F)F)=C1
InChIInChI=1S/C13H20F3NO/c1-17(2)7-6-10-4-5-12(18-3)9-11(8-10)13(14,15)16/h5,9-10H,4,6-8H2,1-3H3/t10-/m1/s1
InChIKeyGJLDDWAIRRPQFR-SNVBAGLBSA-N
XLogP3.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine (CID 167080864) is 2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine is COC1=CC[C@H](CCN(C)C)CC(C(F)(F)F)=C1.
What is the InChIKey of 2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine?
The InChIKey is GJLDDWAIRRPQFR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-17(2)7-6-10-4-5-12(18-3)9-11(8-10)13(14,15)16/h5,9-10H,4,6-8H2,1-3H3/t10-/m1/s1.
What are the key properties of 2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine?
2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine has a molecular weight of 263.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 167080864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).