1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol

C18H24BrFO — CID 115826409

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol
SMILESOC(Cc1cccc(F)c1Br)C1CCC2CCCCC2C1
InChIInChI=1S/C18H24BrFO/c19-18-15(6-3-7-16(18)20)11-17(21)14-9-8-12-4-1-2-5-13(12)10-14/h3,6-7,12-14,17,21H,1-2,4-5,8-11H2
InChIKeyZTCUSKUCOXGYLG-UHFFFAOYSA-N
MW355.29 g/mol
LogP5.10
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol (PubChem CID 115826409) has the molecular formula C18H24BrFO and a molecular weight of 355.29 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol
PubChem CID115826409
Molecular FormulaC18H24BrFO
Molecular Weight355.29 g/mol
Exact Mass354.10
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol
SMILESOC(Cc1cccc(F)c1Br)C1CCC2CCCCC2C1
InChIInChI=1S/C18H24BrFO/c19-18-15(6-3-7-16(18)20)11-17(21)14-9-8-12-4-1-2-5-13(12)10-14/h3,6-7,12-14,17,21H,1-2,4-5,8-11H2
InChIKeyZTCUSKUCOXGYLG-UHFFFAOYSA-N
XLogP5.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.29
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol (CID 115826409) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol is OC(Cc1cccc(F)c1Br)C1CCC2CCCCC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol?
The InChIKey is ZTCUSKUCOXGYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFO/c19-18-15(6-3-7-16(18)20)11-17(21)14-9-8-12-4-1-2-5-13(12)10-14/h3,6-7,12-14,17,21H,1-2,4-5,8-11H2.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol has a molecular weight of 355.29 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol is sourced from PubChem (CID 115826409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).