1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one

C21H29FO2 — CID 87981246

IUPAC1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one
SMILESCCOc1cc2c(cc1C(=O)C(C)F)C(C(C)(C)C)=CCC2(C)C
InChIInChI=1S/C21H29FO2/c1-8-24-18-12-17-14(11-15(18)19(23)13(2)22)16(20(3,4)5)9-10-21(17,6)7/h9,11-13H,8,10H2,1-7H3
InChIKeyKWISQMFGVYWIIP-UHFFFAOYSA-N
MW332.46 g/mol
LogP5.74
Rot. Bonds4

About 1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one

1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one (PubChem CID 87981246) has the molecular formula C21H29FO2 and a molecular weight of 332.46 g/mol. Its IUPAC name is 1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one.

Molecular Properties

Compound Name1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one
PubChem CID87981246
Molecular FormulaC21H29FO2
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one
SMILESCCOc1cc2c(cc1C(=O)C(C)F)C(C(C)(C)C)=CCC2(C)C
InChIInChI=1S/C21H29FO2/c1-8-24-18-12-17-14(11-15(18)19(23)13(2)22)16(20(3,4)5)9-10-21(17,6)7/h9,11-13H,8,10H2,1-7H3
InChIKeyKWISQMFGVYWIIP-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 90686338
ethyl (2E,4E,6E)-7-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylnona-2,4,6-trienoate
CID 86597850
ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 86597841
(E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
CID 22490980
8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid
CID 22571551
4-tert-butyl-6-methoxy-1,1,7-trimethyl-2H-naphthalene
CID 22218198
2-bromo-1-(2-ethoxy-5-fluorophenyl)propan-1-one
CID 134618705
2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134618862
1-(5-tert-butyl-2-ethoxyphenyl)propan-1-one
CID 82053491
ethyl 4-tert-butyl-5-chloro-2-ethoxybenzoate
CID 67245813
1-(2-chloro-4,5-diethoxyphenyl)-2-methylpropan-1-one
CID 43340747
7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid
CID 85045969

Frequently Asked Questions

What is the IUPAC name of 1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one?
The IUPAC name of 1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one (CID 87981246) is 1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one.
What is the SMILES notation for 1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one?
The canonical SMILES for 1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one is CCOc1cc2c(cc1C(=O)C(C)F)C(C(C)(C)C)=CCC2(C)C.
What is the InChIKey of 1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one?
The InChIKey is KWISQMFGVYWIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO2/c1-8-24-18-12-17-14(11-15(18)19(23)13(2)22)16(20(3,4)5)9-10-21(17,6)7/h9,11-13H,8,10H2,1-7H3.
What are the key properties of 1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one?
1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one has a molecular weight of 332.46 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one is sourced from PubChem (CID 87981246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).