4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one

C17H17BrF2O2 — CID 10109752

IUPAC4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
SMILESCCCCC12CCC(=O)C(Br)=C1c1cc(F)c(O)c(F)c1C2
InChIInChI=1S/C17H17BrF2O2/c1-2-3-5-17-6-4-12(21)14(18)13(17)9-7-11(19)16(22)15(20)10(9)8-17/h7,22H,2-6,8H2,1H3
InChIKeyJCPWQXOPIXORPF-UHFFFAOYSA-N
MW371.22 g/mol
LogP4.87
Rot. Bonds3

About 4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one

4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one (PubChem CID 10109752) has the molecular formula C17H17BrF2O2 and a molecular weight of 371.22 g/mol. Its IUPAC name is 4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one.

Molecular Properties

Compound Name4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
PubChem CID10109752
Molecular FormulaC17H17BrF2O2
Molecular Weight371.22 g/mol
Exact Mass370.04
IUPAC Name4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
SMILESCCCCC12CCC(=O)C(Br)=C1c1cc(F)c(O)c(F)c1C2
InChIInChI=1S/C17H17BrF2O2/c1-2-3-5-17-6-4-12(21)14(18)13(17)9-7-11(19)16(22)15(20)10(9)8-17/h7,22H,2-6,8H2,1H3
InChIKeyJCPWQXOPIXORPF-UHFFFAOYSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 11987846
(1S,12R,14R)-5-hydroxy-10-methyl-14-propyltetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadeca-3,5,7,9-tetraen-11-one
CID 44415478
9a-Butyl-4-chloro-7-hydroxy-1,2,9,9a-tetrahydrofluoren-3-one
CID 9814547
4,9a-Dibutyl-7-hydroxy-1,2,9,9a-tetrahydrofluoren-3-one
CID 9879798
4-Bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-fluoren-3-one
CID 9884138
7-Hydroxy-9a-isobutyl-4-methyl-1,2,9,9a-tetrahydrofluoren-3-one
CID 9900112
9a-Butyl-4-ethyl-7-hydroxy-1,2,9,9a-tetrahydrofluoren-3-one
CID 9900479
4-Bromo-7-hydroxy-9a-methyl-1,2,9,9a-tetrahydrofluoren-3-one
CID 9900695
9a-Butyl-7-hydroxy-4-phenyl-1,2,9,9a-tetrahydrofluoren-3-one
CID 9902151
7-Hydroxy-4-methyl-9a-propyl-1,2,9,9a-tetrahydrofluoren-3-one
CID 9921352
9a-Butyl-7-hydroxy-4-propyl-1,2,9,9a-tetrahydrofluoren-3-one
CID 9922298
9a-Ethyl-7-hydroxy-4-methyl-1,2,9,9a-tetrahydrofluoren-3-one
CID 9942858

Frequently Asked Questions

What is the IUPAC name of 4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
The IUPAC name of 4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one (CID 10109752) is 4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one.
What is the SMILES notation for 4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
The canonical SMILES for 4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one is CCCCC12CCC(=O)C(Br)=C1c1cc(F)c(O)c(F)c1C2.
What is the InChIKey of 4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
The InChIKey is JCPWQXOPIXORPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2O2/c1-2-3-5-17-6-4-12(21)14(18)13(17)9-7-11(19)16(22)15(20)10(9)8-17/h7,22H,2-6,8H2,1H3.
What are the key properties of 4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one has a molecular weight of 371.22 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one is sourced from PubChem (CID 10109752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).