4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one

C18H23FO2 — CID 114672239

IUPAC4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESCC(C)(C)C1CCC2(CC1)CC(=O)c1cc(F)ccc1O2
InChIInChI=1S/C18H23FO2/c1-17(2,3)12-6-8-18(9-7-12)11-15(20)14-10-13(19)4-5-16(14)21-18/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyDNXIWJAKGHIJMF-UHFFFAOYSA-N
MW290.38 g/mol
LogP4.77
Rot. Bonds

About 4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one

4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one (PubChem CID 114672239) has the molecular formula C18H23FO2 and a molecular weight of 290.38 g/mol. Its IUPAC name is 4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one
PubChem CID114672239
Molecular FormulaC18H23FO2
Molecular Weight290.38 g/mol
Exact Mass290.17
IUPAC Name4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESCC(C)(C)C1CCC2(CC1)CC(=O)c1cc(F)ccc1O2
InChIInChI=1S/C18H23FO2/c1-17(2,3)12-6-8-18(9-7-12)11-15(20)14-10-13(19)4-5-16(14)21-18/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyDNXIWJAKGHIJMF-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114672988
6-fluoro-1',1'-dimethylspiro[3H-chromene-2,4'-cyclohexane]-4-one
CID 114672216
6-fluoro-3'-methylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 114672193
6-fluorospiro[3H-chromene-2,4'-piperidine]-4-one;hydrochloride
CID 68663303
6-fluoro-3'-methoxyspiro[3H-chromene-2,1'-cyclobutane]-4-one
CID 106825069
6-fluorospiro[3H-chromene-2,3'-azetidine]-4-one
CID 121207087
1'-cyclopropyl-6-fluoro-2'-methylspiro[3H-chromene-2,4'-pyrrolidine]-4-one
CID 114672071
7-fluoro-3'-methylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 114674789
2-cyclopropyl-6-fluoro-2-methyl-3H-chromen-4-one
CID 114672241
6-fluoro-2'-propan-2-ylspiro[3H-chromene-2,4'-oxane]-4-one
CID 114672109
1'-benzoyl-6-fluorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 125498789
2-(cyclopropylmethyl)-6-fluoro-2-methyl-3H-chromen-4-one
CID 114672007

Frequently Asked Questions

What is the IUPAC name of 4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one?
The IUPAC name of 4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one (CID 114672239) is 4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one?
The canonical SMILES for 4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one is CC(C)(C)C1CCC2(CC1)CC(=O)c1cc(F)ccc1O2.
What is the InChIKey of 4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one?
The InChIKey is DNXIWJAKGHIJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO2/c1-17(2,3)12-6-8-18(9-7-12)11-15(20)14-10-13(19)4-5-16(14)21-18/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one?
4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one has a molecular weight of 290.38 g/mol, XLogP of 4.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-tert-butyl-6-fluorospiro[3H-chromene-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 114672239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).