(9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran

C12H9FO — CID 100992453

IUPAC(9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran
SMILESFC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1
InChIInChI=1S/C12H9FO/c13-9-3-1-8-2-4-12-10(5-6-14-12)11(8)7-9/h1-7,10-11H/t10-,11+/m1/s1
InChIKeyHBXPGOBUPHUPDJ-MNOVXSKESA-N
MW188.20 g/mol
LogP3.01
Rot. Bonds

About (9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran

(9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran (PubChem CID 100992453) has the molecular formula C12H9FO and a molecular weight of 188.20 g/mol. Its IUPAC name is (9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran
PubChem CID100992453
Molecular FormulaC12H9FO
Molecular Weight188.20 g/mol
Exact Mass188.06
IUPAC Name(9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran
SMILESFC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1
InChIInChI=1S/C12H9FO/c13-9-3-1-8-2-4-12-10(5-6-14-12)11(8)7-9/h1-7,10-11H/t10-,11+/m1/s1
InChIKeyHBXPGOBUPHUPDJ-MNOVXSKESA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-Fluoro-3,7-dimethyl-2,3,4,7-tetrahydrocyclopenta[b]pyran
CID 89247557
1-Methoxy-4-methyl-4a,8a-dihydronaphthalene
CID 59700518
15-Oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11-hexaene
CID 60101478
1,6,7,7a-Tetrahydro-2-benzofuran
CID 70278812
2,3,4,4a-Tetrahydroindeno[1,2-b]pyran
CID 88768287
10a,10b-dihydro-3H-benzo[c]chromene
CID 91345960
2,3,4,4a-Tetrahydrocyclopenta[h]chromene
CID 140344902
5-Methyl-3a,4-dihydro-1-benzofuran
CID 147899319
4,4a-Dihydrocyclopenta[h]chromene
CID 151573499
2,3,3a,4-Tetrahydrobenzo[g][1]benzofuran
CID 154307410
(9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran
CID 100992447
(9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran
CID 100992448

Frequently Asked Questions

What is the IUPAC name of (9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran?
The IUPAC name of (9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran (CID 100992453) is (9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran.
What is the SMILES notation for (9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran?
The canonical SMILES for (9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran is FC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1.
What is the InChIKey of (9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran?
The InChIKey is HBXPGOBUPHUPDJ-MNOVXSKESA-N. The full InChI is InChI=1S/C12H9FO/c13-9-3-1-8-2-4-12-10(5-6-14-12)11(8)7-9/h1-7,10-11H/t10-,11+/m1/s1.
What are the key properties of (9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran?
(9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran has a molecular weight of 188.20 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran is sourced from PubChem (CID 100992453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).