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

C19H19BrClFO2 — CID 10273183

IUPAC4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
SMILESO=C1CCC2(CC3CCCC3)Cc3c(cc(F)c(O)c3Cl)C2=C1Br
InChIInChI=1S/C19H19BrClFO2/c20-16-14(23)5-6-19(8-10-3-1-2-4-10)9-12-11(15(16)19)7-13(22)18(24)17(12)21/h7,10,24H,1-6,8-9H2
InChIKeyWGECRQXMDUWPSA-UHFFFAOYSA-N
MW413.71 g/mol
LogP5.78
Rot. Bonds2

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

4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one (PubChem CID 10273183) has the molecular formula C19H19BrClFO2 and a molecular weight of 413.71 g/mol. Its IUPAC name is 4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one.

Molecular Properties

Compound Name4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
PubChem CID10273183
Molecular FormulaC19H19BrClFO2
Molecular Weight413.71 g/mol
Exact Mass412.02
IUPAC Name4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
SMILESO=C1CCC2(CC3CCCC3)Cc3c(cc(F)c(O)c3Cl)C2=C1Br
InChIInChI=1S/C19H19BrClFO2/c20-16-14(23)5-6-19(8-10-3-1-2-4-10)9-12-11(15(16)19)7-13(22)18(24)17(12)21/h7,10,24H,1-6,8-9H2
InChIKeyWGECRQXMDUWPSA-UHFFFAOYSA-N
XLogP5.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.71
LogP ≤ 55.78
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-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 11949349
(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
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
4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 10293600
4-bromo-9a-butyl-8-chloro-6-fluoro-7-methoxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 21990858

Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
The IUPAC name of 4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one (CID 10273183) is 4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one.
What is the SMILES notation for 4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
The canonical SMILES for 4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one is O=C1CCC2(CC3CCCC3)Cc3c(cc(F)c(O)c3Cl)C2=C1Br.
What is the InChIKey of 4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
The InChIKey is WGECRQXMDUWPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClFO2/c20-16-14(23)5-6-19(8-10-3-1-2-4-10)9-12-11(15(16)19)7-13(22)18(24)17(12)21/h7,10,24H,1-6,8-9H2.
What are the key properties of 4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one?
4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one has a molecular weight of 413.71 g/mol, XLogP of 5.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one is sourced from PubChem (CID 10273183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).