6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene

C19H27Br — CID 67472797

IUPAC6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene
SMILESCC(C)c1cc2c(cc1Br)C1(C)CCCC(C)C1CC2
InChIInChI=1S/C19H27Br/c1-12(2)15-10-14-7-8-16-13(3)6-5-9-19(16,4)17(14)11-18(15)20/h10-13,16H,5-9H2,1-4H3
InChIKeyRPHOULYWEQWHMC-UHFFFAOYSA-N
MW335.33 g/mol
LogP6.21
Rot. Bonds1

About 6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene

6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene (PubChem CID 67472797) has the molecular formula C19H27Br and a molecular weight of 335.33 g/mol. Its IUPAC name is 6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene.

Molecular Properties

Compound Name6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene
PubChem CID67472797
Molecular FormulaC19H27Br
Molecular Weight335.33 g/mol
Exact Mass334.13
IUPAC Name6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene
SMILESCC(C)c1cc2c(cc1Br)C1(C)CCCC(C)C1CC2
InChIInChI=1S/C19H27Br/c1-12(2)15-10-14-7-8-16-13(3)6-5-9-19(16,4)17(14)11-18(15)20/h10-13,16H,5-9H2,1-4H3
InChIKeyRPHOULYWEQWHMC-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.33
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene?
The IUPAC name of 6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene (CID 67472797) is 6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene.
What is the SMILES notation for 6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene?
The canonical SMILES for 6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene is CC(C)c1cc2c(cc1Br)C1(C)CCCC(C)C1CC2.
What is the InChIKey of 6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene?
The InChIKey is RPHOULYWEQWHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Br/c1-12(2)15-10-14-7-8-16-13(3)6-5-9-19(16,4)17(14)11-18(15)20/h10-13,16H,5-9H2,1-4H3.
What are the key properties of 6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene?
6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene has a molecular weight of 335.33 g/mol, XLogP of 6.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene is sourced from PubChem (CID 67472797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).