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

C24H25BrF12 — CID 87615121

IUPAC1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane
SMILESFC(F)(F)C12CC3CC(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/C24H25BrF12/c25-20-10-17(7-18(11-20,23(32,33)34)9-19(8-17,12-20)24(35,36)37)14-1-13-2-15(4-14,21(26,27)28)6-16(3-13,5-14)22(29,30)31/h13H,1-12H2
InChIKeyQDIBWHYLSMABGY-UHFFFAOYSA-N
MW621.34 g/mol
LogP9.67
Rot. Bonds1

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

1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane (PubChem CID 87615121) has the molecular formula C24H25BrF12 and a molecular weight of 621.34 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane
PubChem CID87615121
Molecular FormulaC24H25BrF12
Molecular Weight621.34 g/mol
Exact Mass620.09
IUPAC Name1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane
SMILESFC(F)(F)C12CC3CC(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/C24H25BrF12/c25-20-10-17(7-18(11-20,23(32,33)34)9-19(8-17,12-20)24(35,36)37)14-1-13-2-15(4-14,21(26,27)28)6-16(3-13,5-14)22(29,30)31/h13H,1-12H2
InChIKeyQDIBWHYLSMABGY-UHFFFAOYSA-N
XLogP9.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.34
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,3'-Dibromo-1,1'-biadamantane
CID 22660516
1,2-Bis(trifluoromethyl)adamantane;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
CID 23372336
1-Bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
CID 59480681
4-Bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]bicyclo[2.2.2]octane
CID 59480883
4-Bromo-2,2,3-trifluoro-1-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane
CID 59480984
1-Bromo-2,2,3,3-tetrafluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
CID 59480987
4-Bromo-2,2,3-trifluoro-1-(4-methyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
CID 59481062
1-Bromo-2,2,3,3-tetrafluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]bicyclo[2.2.2]octane
CID 59481091
1-Bromo-3-[3-bromo-5,7-bis(trifluoromethyl)-1-adamantyl]-5,7-bis(trifluoromethyl)adamantane
CID 87616025
1-Bromo-3-[3-bromo-5-(trifluoromethyl)-1-adamantyl]-5-(trifluoromethyl)adamantane
CID 140058383
1-(1-Adamantyl)-3-bromo-5,7-bis(trifluoromethyl)adamantane
CID 140058394
1-Bromo-3-(trifluoromethyl)-5-[3-(trifluoromethyl)-1-adamantyl]adamantane
CID 140058467

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane (CID 87615121) is 1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane is FC(F)(F)C12CC3CC(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-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane?
The InChIKey is QDIBWHYLSMABGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrF12/c25-20-10-17(7-18(11-20,23(32,33)34)9-19(8-17,12-20)24(35,36)37)14-1-13-2-15(4-14,21(26,27)28)6-16(3-13,5-14)22(29,30)31/h13H,1-12H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane?
1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane has a molecular weight of 621.34 g/mol, XLogP of 9.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)-1-adamantyl]-3-bromo-5,7-bis(trifluoromethyl)adamantane is sourced from PubChem (CID 87615121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).