9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one

C18H18ClF3O2 — CID 10269790

IUPAC9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one
SMILESCCCCC12CCC(=O)C(C(F)(F)F)=C1c1ccc(O)c(Cl)c1C2
InChIInChI=1S/C18H18ClF3O2/c1-2-3-7-17-8-6-12(23)15(18(20,21)22)14(17)10-4-5-13(24)16(19)11(10)9-17/h4-5,24H,2-3,6-9H2,1H3
InChIKeyZXXOLRWGLYCICM-UHFFFAOYSA-N
MW358.79 g/mol
LogP5.46
Rot. Bonds3

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

9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one (PubChem CID 10269790) has the molecular formula C18H18ClF3O2 and a molecular weight of 358.79 g/mol. Its IUPAC name is 9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one.

Molecular Properties

Compound Name9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one
PubChem CID10269790
Molecular FormulaC18H18ClF3O2
Molecular Weight358.79 g/mol
Exact Mass358.09
IUPAC Name9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one
SMILESCCCCC12CCC(=O)C(C(F)(F)F)=C1c1ccc(O)c(Cl)c1C2
InChIInChI=1S/C18H18ClF3O2/c1-2-3-7-17-8-6-12(23)15(18(20,21)22)14(17)10-4-5-13(24)16(19)11(10)9-17/h4-5,24H,2-3,6-9H2,1H3
InChIKeyZXXOLRWGLYCICM-UHFFFAOYSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.79
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9a-Butyl-4-chloro-7-hydroxy-1,2,9,9a-tetrahydrofluoren-3-one
CID 9814547
9a-Butyl-7-hydroxy-4-(trifluoromethyl)-1,2,9,9a-tetrahydrofluoren-3-one
CID 9967036
(8R,9S,13S,14S,16S)-2-chloro-16-fluoro-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one
CID 11515312
(8R,9S,13S,14S,16R)-2-chloro-16-fluoro-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one
CID 11716781
9a-(4-chlorobenzyl)-7-hydroxy-4-methyl-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 16082556
5,6-dichloro-7-hydroxy-9a-propyl-2,9-dihydro-1H-fluoren-3-one
CID 13613335
(9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 11949349
(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

Frequently Asked Questions

What is the IUPAC name of 9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one?
The IUPAC name of 9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one (CID 10269790) is 9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one.
What is the SMILES notation for 9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one?
The canonical SMILES for 9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one is CCCCC12CCC(=O)C(C(F)(F)F)=C1c1ccc(O)c(Cl)c1C2.
What is the InChIKey of 9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one?
The InChIKey is ZXXOLRWGLYCICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3O2/c1-2-3-7-17-8-6-12(23)15(18(20,21)22)14(17)10-4-5-13(24)16(19)11(10)9-17/h4-5,24H,2-3,6-9H2,1H3.
What are the key properties of 9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one?
9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one has a molecular weight of 358.79 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one is sourced from PubChem (CID 10269790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).