(3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride

C10H12Cl2FNO2 — CID 155712838

IUPAC(3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride
SMILESCl.Cl.Fc1cccc2c1O[C@H]1CNC[C@@H]1O2
InChIInChI=1S/C10H10FNO2.2ClH/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7;;/h1-3,8-9,12H,4-5H2;2*1H/t8-,9-;;/m0../s1
InChIKeyOUKFZRQBWYXDAJ-CDEWPDHBSA-N
MW268.12 g/mol
LogP1.78
Rot. Bonds

About (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride

(3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride (PubChem CID 155712838) has the molecular formula C10H12Cl2FNO2 and a molecular weight of 268.12 g/mol. Its IUPAC name is (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride
PubChem CID155712838
Molecular FormulaC10H12Cl2FNO2
Molecular Weight268.12 g/mol
Exact Mass267.02
IUPAC Name(3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride
SMILESCl.Cl.Fc1cccc2c1O[C@H]1CNC[C@@H]1O2
InChIInChI=1S/C10H10FNO2.2ClH/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7;;/h1-3,8-9,12H,4-5H2;2*1H/t8-,9-;;/m0../s1
InChIKeyOUKFZRQBWYXDAJ-CDEWPDHBSA-N
XLogP1.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride with MolForge

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Related Compounds

bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride
CID 23724909
5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole
CID 10219795
(3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride
CID 67880524
5-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine
CID 70302520
(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methanol
CID 21221000
5-fluoro-2-methoxy-2,3-dihydro-1,4-benzodioxine
CID 174359912
3-[(2,6-difluorophenyl)methyl]azetidine;hydrochloride
CID 54596092
5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione
CID 117274137
(3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67168438
(10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67470966
2-cyclopropyl-6-(2,3-difluorophenyl)morpholine
CID 114059334
2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 84621240

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride?
The IUPAC name of (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride (CID 155712838) is (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride.
What is the SMILES notation for (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride?
The canonical SMILES for (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride is Cl.Cl.Fc1cccc2c1O[C@H]1CNC[C@@H]1O2.
What is the InChIKey of (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride?
The InChIKey is OUKFZRQBWYXDAJ-CDEWPDHBSA-N. The full InChI is InChI=1S/C10H10FNO2.2ClH/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7;;/h1-3,8-9,12H,4-5H2;2*1H/t8-,9-;;/m0../s1.
What are the key properties of (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride?
(3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride has a molecular weight of 268.12 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride is sourced from PubChem (CID 155712838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).