1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane

C24H24Br2F12 — CID 87616025

IUPAC1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane
SMILESFC(F)(F)C12CC3(Br)CC(C(F)(F)F)(C1)CC(C14CC5(Br)CC(C(F)(F)F)(CC(C(F)(F)F)(C5)C1)C4)(C3)C2
InChIInChI=1S/C24H24Br2F12/c25-19-7-13(1-15(9-19,21(27,28)29)5-16(2-13,10-19)22(30,31)32)14-3-17(23(33,34)35)6-18(4-14,24(36,37)38)12-20(26,8-14)11-17/h1-12H2
InChIKeyODQIIWYOAPVHQJ-UHFFFAOYSA-N
MW700.24 g/mol
LogP10.18
Rot. Bonds1

About 1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane

1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane (PubChem CID 87616025) has the molecular formula C24H24Br2F12 and a molecular weight of 700.24 g/mol. Its IUPAC name is 1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane.

Molecular Properties

Compound Name1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane
PubChem CID87616025
Molecular FormulaC24H24Br2F12
Molecular Weight700.24 g/mol
Exact Mass698.01
IUPAC Name1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane
SMILESFC(F)(F)C12CC3(Br)CC(C(F)(F)F)(C1)CC(C14CC5(Br)CC(C(F)(F)F)(CC(C(F)(F)F)(C5)C1)C4)(C3)C2
InChIInChI=1S/C24H24Br2F12/c25-19-7-13(1-15(9-19,21(27,28)29)5-16(2-13,10-19)22(30,31)32)14-3-17(23(33,34)35)6-18(4-14,24(36,37)38)12-20(26,8-14)11-17/h1-12H2
InChIKeyODQIIWYOAPVHQJ-UHFFFAOYSA-N
XLogP10.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.24
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane?
The IUPAC name of 1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane (CID 87616025) is 1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane.
What is the SMILES notation for 1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane?
The canonical SMILES for 1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane is FC(F)(F)C12CC3(Br)CC(C(F)(F)F)(C1)CC(C14CC5(Br)CC(C(F)(F)F)(CC(C(F)(F)F)(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane?
The InChIKey is ODQIIWYOAPVHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2F12/c25-19-7-13(1-15(9-19,21(27,28)29)5-16(2-13,10-19)22(30,31)32)14-3-17(23(33,34)35)6-18(4-14,24(36,37)38)12-20(26,8-14)11-17/h1-12H2.
What are the key properties of 1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane?
1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane has a molecular weight of 700.24 g/mol, XLogP of 10.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane is sourced from PubChem (CID 87616025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).