trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine

C12H16FN — CID 138715385

IUPACtrans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine
SMILESCN[C@@H]1C[C@H]1C1=CCC=C(C)C(F)=C1
InChIInChI=1S/C12H16FN/c1-8-4-3-5-9(6-11(8)13)10-7-12(10)14-2/h4-6,10,12,14H,3,7H2,1-2H3/t10-,12+/m0/s1
InChIKeyWBMAKWHPYMXPPY-CMPLNLGQSA-N
MW193.26 g/mol
LogP2.72
Rot. Bonds2

About trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine

trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine (PubChem CID 138715385) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine
PubChem CID138715385
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Nametrans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine
SMILESCN[C@@H]1C[C@H]1C1=CCC=C(C)C(F)=C1
InChIInChI=1S/C12H16FN/c1-8-4-3-5-9(6-11(8)13)10-7-12(10)14-2/h4-6,10,12,14H,3,7H2,1-2H3/t10-,12+/m0/s1
InChIKeyWBMAKWHPYMXPPY-CMPLNLGQSA-N
XLogP2.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine (CID 138715385) is trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine is CN[C@@H]1C[C@H]1C1=CCC=C(C)C(F)=C1.
What is the InChIKey of trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine?
The InChIKey is WBMAKWHPYMXPPY-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H16FN/c1-8-4-3-5-9(6-11(8)13)10-7-12(10)14-2/h4-6,10,12,14H,3,7H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine?
trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine has a molecular weight of 193.26 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-N-methylcyclopropan-1-amine is sourced from PubChem (CID 138715385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).