ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran

C12H17FO — CID 144945393

IUPACethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran
SMILESCC.CC1(C)OCc2ccc(F)cc21
InChIInChI=1S/C10H11FO.C2H6/c1-10(2)9-5-8(11)4-3-7(9)6-12-10;1-2/h3-5H,6H2,1-2H3;1-2H3
InChIKeyHXTLMLDDLFASKP-UHFFFAOYSA-N
MW196.26 g/mol
LogP3.62
Rot. Bonds

About ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran

ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran (PubChem CID 144945393) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran.

Molecular Properties

Compound Nameethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran
PubChem CID144945393
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Nameethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran
SMILESCC.CC1(C)OCc2ccc(F)cc21
InChIInChI=1S/C10H11FO.C2H6/c1-10(2)9-5-8(11)4-3-7(9)6-12-10;1-2/h3-5H,6H2,1-2H3;1-2H3
InChIKeyHXTLMLDDLFASKP-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-fluoro-3,3-dimethyl-1H-2-benzofuran
CID 126553087
ethane;3,3,5-trimethyl-1H-2-benzofuran
CID 143240840
3,3-dimethyl-1H-2-benzofuran-5-amine
CID 143173521
3,3-dimethyl-1H-2-benzofuran-5-ol
CID 57076460
3,3-dimethyl-1H-2-benzofuran-5-carbaldehyde
CID 86639542
4-(3,3-dimethyl-1H-2-benzofuran-5-yl)phenol
CID 174712977
2-(2-bromo-5-fluorophenyl)-2-methyl-1,3-dioxolane
CID 22735928
3-fluoro-7,7,8,8-tetramethylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 167326908
(2S)-2-(2,4-difluorophenyl)-2-methyloxirane
CID 123185465
6-fluorospiro[1H-2-benzofuran-3,3'-azetidine]
CID 155895187
6-fluorospiro[1,2-dihydroindene-3,2'-oxirane]
CID 116532256
3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine
CID 115062957

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran?
The IUPAC name of ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran (CID 144945393) is ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran.
What is the SMILES notation for ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran?
The canonical SMILES for ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran is CC.CC1(C)OCc2ccc(F)cc21.
What is the InChIKey of ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran?
The InChIKey is HXTLMLDDLFASKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO.C2H6/c1-10(2)9-5-8(11)4-3-7(9)6-12-10;1-2/h3-5H,6H2,1-2H3;1-2H3.
What are the key properties of ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran?
ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran has a molecular weight of 196.26 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran is sourced from PubChem (CID 144945393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).