4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol

C22H36BrFO — CID 123587610

IUPAC4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol
SMILESC=C(CBr)C1CCC2C3CC(F)CC(CCC(C)(C)O)C3CCC12C
InChIInChI=1S/C22H36BrFO/c1-14(13-23)19-5-6-20-18-12-16(24)11-15(7-9-21(2,3)25)17(18)8-10-22(19,20)4/h15-20,25H,1,5-13H2,2-4H3
InChIKeyQXWBBEBHJSQRLP-UHFFFAOYSA-N
MW415.43 g/mol
LogP6.30
Rot. Bonds5

About 4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol

4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol (PubChem CID 123587610) has the molecular formula C22H36BrFO and a molecular weight of 415.43 g/mol. Its IUPAC name is 4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol
PubChem CID123587610
Molecular FormulaC22H36BrFO
Molecular Weight415.43 g/mol
Exact Mass414.19
IUPAC Name4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol
SMILESC=C(CBr)C1CCC2C3CC(F)CC(CCC(C)(C)O)C3CCC12C
InChIInChI=1S/C22H36BrFO/c1-14(13-23)19-5-6-20-18-12-16(24)11-15(7-9-21(2,3)25)17(18)8-10-22(19,20)4/h15-20,25H,1,5-13H2,2-4H3
InChIKeyQXWBBEBHJSQRLP-UHFFFAOYSA-N
XLogP6.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol (CID 123587610) is 4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol is C=C(CBr)C1CCC2C3CC(F)CC(CCC(C)(C)O)C3CCC12C.
What is the InChIKey of 4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol?
The InChIKey is QXWBBEBHJSQRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BrFO/c1-14(13-23)19-5-6-20-18-12-16(24)11-15(7-9-21(2,3)25)17(18)8-10-22(19,20)4/h15-20,25H,1,5-13H2,2-4H3.
What are the key properties of 4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol?
4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol has a molecular weight of 415.43 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromoprop-1-en-2-yl)-8-fluoro-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 123587610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).