(9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one

C17H17BrClFO2 — CID 11949349

IUPAC(9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
SMILESCCCC[C@@]12CCC(=O)C(Br)=C1c1cc(F)c(O)c(Cl)c1C2
InChIInChI=1S/C17H17BrClFO2/c1-2-3-5-17-6-4-12(21)14(18)13(17)9-7-11(20)16(22)15(19)10(9)8-17/h7,22H,2-6,8H2,1H3/t17-/m0/s1
InChIKeyDJMLCBKILMWJNJ-KRWDZBQOSA-N
MW387.68 g/mol
LogP5.39
Rot. Bonds3

About (9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one

(9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one (PubChem CID 11949349) has the molecular formula C17H17BrClFO2 and a molecular weight of 387.68 g/mol. Its IUPAC name is (9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one.

Molecular Properties

Compound Name(9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
PubChem CID11949349
Molecular FormulaC17H17BrClFO2
Molecular Weight387.68 g/mol
Exact Mass386.01
IUPAC Name(9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
SMILESCCCC[C@@]12CCC(=O)C(Br)=C1c1cc(F)c(O)c(Cl)c1C2
InChIInChI=1S/C17H17BrClFO2/c1-2-3-5-17-6-4-12(21)14(18)13(17)9-7-11(20)16(22)15(19)10(9)8-17/h7,22H,2-6,8H2,1H3/t17-/m0/s1
InChIKeyDJMLCBKILMWJNJ-KRWDZBQOSA-N
XLogP5.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.68
LogP ≤ 55.39
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

5,6-dichloro-7-hydroxy-9a-propyl-2,9-dihydro-1H-fluoren-3-one
CID 13613335
(9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one
CID 58749591
(1S,12R)-4,10-dichloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
CID 11543891
(1S,12R)-4-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
CID 16726787
9a-butyl-8-chloro-4-ethyl-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 9923873
8-chloro-9a-ethyl-6-fluoro-7-hydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one
CID 9965937
9a-butyl-8-chloro-6-fluoro-7-hydroxy-4-methyl-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 9966971
9a-butyl-8-chloro-6-fluoro-7-hydroxy-4-(trifluoromethyl)-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 9969805
1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-3,3a,4,5-tetrahydro-2H-cyclopenta[a]naphthalen-2-one
CID 10091641
4-bromo-9a-butyl-6,8-difluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 10109752
9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 10269790
4-bromo-8-chloro-9a-ethyl-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 10269850

Frequently Asked Questions

What is the IUPAC name of (9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
The IUPAC name of (9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one (CID 11949349) is (9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one.
What is the SMILES notation for (9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
The canonical SMILES for (9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one is CCCC[C@@]12CCC(=O)C(Br)=C1c1cc(F)c(O)c(Cl)c1C2.
What is the InChIKey of (9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
The InChIKey is DJMLCBKILMWJNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17BrClFO2/c1-2-3-5-17-6-4-12(21)14(18)13(17)9-7-11(20)16(22)15(19)10(9)8-17/h7,22H,2-6,8H2,1H3/t17-/m0/s1.
What are the key properties of (9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
(9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one has a molecular weight of 387.68 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one is sourced from PubChem (CID 11949349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).