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

C18H20ClFO2 — CID 58749591

IUPAC(9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one
SMILESCCCC[C@@]12CCC(=O)C=C1c1cc(F)c(OC)c(Cl)c1C2
InChIInChI=1S/C18H20ClFO2/c1-3-4-6-18-7-5-11(21)8-14(18)12-9-15(20)17(22-2)16(19)13(12)10-18/h8-9H,3-7,10H2,1-2H3/t18-/m0/s1
InChIKeyXBEJNINQIBTEBZ-SFHVURJKSA-N
MW322.81 g/mol
LogP4.97
Rot. Bonds4

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

(9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one (PubChem CID 58749591) has the molecular formula C18H20ClFO2 and a molecular weight of 322.81 g/mol. Its IUPAC name is (9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one.

Molecular Properties

Compound Name(9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one
PubChem CID58749591
Molecular FormulaC18H20ClFO2
Molecular Weight322.81 g/mol
Exact Mass322.11
IUPAC Name(9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one
SMILESCCCC[C@@]12CCC(=O)C=C1c1cc(F)c(OC)c(Cl)c1C2
InChIInChI=1S/C18H20ClFO2/c1-3-4-6-18-7-5-11(21)8-14(18)12-9-15(20)17(22-2)16(19)13(12)10-18/h8-9H,3-7,10H2,1-2H3/t18-/m0/s1
InChIKeyXBEJNINQIBTEBZ-SFHVURJKSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one?
The IUPAC name of (9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one (CID 58749591) is (9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one.
What is the SMILES notation for (9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one?
The canonical SMILES for (9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one is CCCC[C@@]12CCC(=O)C=C1c1cc(F)c(OC)c(Cl)c1C2.
What is the InChIKey of (9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one?
The InChIKey is XBEJNINQIBTEBZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20ClFO2/c1-3-4-6-18-7-5-11(21)8-14(18)12-9-15(20)17(22-2)16(19)13(12)10-18/h8-9H,3-7,10H2,1-2H3/t18-/m0/s1.
What are the key properties of (9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one?
(9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one has a molecular weight of 322.81 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9a-butyl-8-chloro-6-fluoro-7-methoxy-2,9-dihydro-1H-fluoren-3-one is sourced from PubChem (CID 58749591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).