(4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline

C13H15F2N — CID 67198782

IUPAC(4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
SMILESFc1cc(F)c2c(c1)[C@@H]1CCCN[C@@H]1CC2
InChIInChI=1S/C13H15F2N/c14-8-6-11-9(12(15)7-8)3-4-13-10(11)2-1-5-16-13/h6-7,10,13,16H,1-5H2/t10-,13+/m0/s1
InChIKeyRBWOUQBZWIGYDQ-GXFFZTMASA-N
MW223.27 g/mol
LogP2.75
Rot. Bonds

About (4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline

(4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline (PubChem CID 67198782) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is (4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline.

Molecular Properties

Compound Name(4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
PubChem CID67198782
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
SMILESFc1cc(F)c2c(c1)[C@@H]1CCCN[C@@H]1CC2
InChIInChI=1S/C13H15F2N/c14-8-6-11-9(12(15)7-8)3-4-13-10(11)2-1-5-16-13/h6-7,10,13,16H,1-5H2/t10-,13+/m0/s1
InChIKeyRBWOUQBZWIGYDQ-GXFFZTMASA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
The IUPAC name of (4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline (CID 67198782) is (4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline.
What is the SMILES notation for (4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
The canonical SMILES for (4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline is Fc1cc(F)c2c(c1)[C@@H]1CCCN[C@@H]1CC2.
What is the InChIKey of (4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
The InChIKey is RBWOUQBZWIGYDQ-GXFFZTMASA-N. The full InChI is InChI=1S/C13H15F2N/c14-8-6-11-9(12(15)7-8)3-4-13-10(11)2-1-5-16-13/h6-7,10,13,16H,1-5H2/t10-,13+/m0/s1.
What are the key properties of (4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
(4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline has a molecular weight of 223.27 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline is sourced from PubChem (CID 67198782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).