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

C12H16FNO — CID 79014491

IUPAC(5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1cc(F)c2c(c1)[C@@H](N)CCCC2
InChIInChI=1S/C12H16FNO/c1-15-8-6-10-9(11(13)7-8)4-2-3-5-12(10)14/h6-7,12H,2-5,14H2,1H3/t12-/m0/s1
InChIKeyOUCHUNCQIMYIOG-LBPRGKRZSA-N
MW209.26 g/mol
LogP2.56
Rot. Bonds1

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

(5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 79014491) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is (5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name(5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID79014491
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name(5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1cc(F)c2c(c1)[C@@H](N)CCCC2
InChIInChI=1S/C12H16FNO/c1-15-8-6-10-9(11(13)7-8)4-2-3-5-12(10)14/h6-7,12H,2-5,14H2,1H3/t12-/m0/s1
InChIKeyOUCHUNCQIMYIOG-LBPRGKRZSA-N
XLogP2.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of (5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 79014491) is (5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for (5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for (5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is COc1cc(F)c2c(c1)[C@@H](N)CCCC2.
What is the InChIKey of (5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is OUCHUNCQIMYIOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16FNO/c1-15-8-6-10-9(11(13)7-8)4-2-3-5-12(10)14/h6-7,12H,2-5,14H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
(5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 209.26 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 79014491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).