ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol

C22H40FNO — CID 169128222

IUPACethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
SMILESCC.CC.CCc1c(O)cc2c(c1F)CC(NCCC(C)C)CCC2
InChIInChI=1S/C18H28FNO.2C2H6/c1-4-15-17(21)10-13-6-5-7-14(11-16(13)18(15)19)20-9-8-12(2)3;2*1-2/h10,12,14,20-21H,4-9,11H2,1-3H3;2*1-2H3
InChIKeyYQVAYBSLXLNIDA-UHFFFAOYSA-N
MW353.57 g/mol
LogP6.03
Rot. Bonds5

About ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol

ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol (PubChem CID 169128222) has the molecular formula C22H40FNO and a molecular weight of 353.57 g/mol. Its IUPAC name is ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Nameethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
PubChem CID169128222
Molecular FormulaC22H40FNO
Molecular Weight353.57 g/mol
Exact Mass353.31
IUPAC Nameethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
SMILESCC.CC.CCc1c(O)cc2c(c1F)CC(NCCC(C)C)CCC2
InChIInChI=1S/C18H28FNO.2C2H6/c1-4-15-17(21)10-13-6-5-7-14(11-16(13)18(15)19)20-9-8-12(2)3;2*1-2/h10,12,14,20-21H,4-9,11H2,1-3H3;2*1-2H3
InChIKeyYQVAYBSLXLNIDA-UHFFFAOYSA-N
XLogP6.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.57
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol?
The IUPAC name of ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol (CID 169128222) is ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol.
What is the SMILES notation for ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol?
The canonical SMILES for ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol is CC.CC.CCc1c(O)cc2c(c1F)CC(NCCC(C)C)CCC2.
What is the InChIKey of ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol?
The InChIKey is YQVAYBSLXLNIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO.2C2H6/c1-4-15-17(21)10-13-6-5-7-14(11-16(13)18(15)19)20-9-8-12(2)3;2*1-2/h10,12,14,20-21H,4-9,11H2,1-3H3;2*1-2H3.
What are the key properties of ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol?
ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol has a molecular weight of 353.57 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-4-fluoro-6-(3-methylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol is sourced from PubChem (CID 169128222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).