(5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C13H18FNO2 — CID 79014447

IUPAC(5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1cc(F)c2c(c1OC)[C@@H](N)CCCC2
InChIInChI=1S/C13H18FNO2/c1-16-11-7-9(14)8-5-3-4-6-10(15)12(8)13(11)17-2/h7,10H,3-6,15H2,1-2H3/t10-/m0/s1
InChIKeyQJIGKGFNEWINDE-JTQLQIEISA-N
MW239.29 g/mol
LogP2.57
Rot. Bonds2

About (5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

(5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 79014447) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is (5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name(5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID79014447
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name(5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1cc(F)c2c(c1OC)[C@@H](N)CCCC2
InChIInChI=1S/C13H18FNO2/c1-16-11-7-9(14)8-5-3-4-6-10(15)12(8)13(11)17-2/h7,10H,3-6,15H2,1-2H3/t10-/m0/s1
InChIKeyQJIGKGFNEWINDE-JTQLQIEISA-N
XLogP2.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of (5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 79014447) is (5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for (5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for (5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is COc1cc(F)c2c(c1OC)[C@@H](N)CCCC2.
What is the InChIKey of (5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is QJIGKGFNEWINDE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18FNO2/c1-16-11-7-9(14)8-5-3-4-6-10(15)12(8)13(11)17-2/h7,10H,3-6,15H2,1-2H3/t10-/m0/s1.
What are the key properties of (5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
(5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 239.29 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-fluoro-3,4-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 79014447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).