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

C20H14BrF23 — CID 23372336

IUPAC1,2-bis(trifluoromethyl)adamantane;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br.FC(F)(F)C1C2CC3CC(C2)CC1(C(F)(F)F)C3
InChIInChI=1S/C12H14F6.C8BrF17/c13-11(14,15)9-8-2-6-1-7(3-8)5-10(9,4-6)12(16,17)18;9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26/h6-9H,1-5H2;
InChIKeyHIJZSESLMSNTGK-UHFFFAOYSA-N
MW771.19 g/mol
LogP10.90
Rot. Bonds6

About 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

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 (PubChem CID 23372336) has the molecular formula C20H14BrF23 and a molecular weight of 771.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2-bis(trifluoromethyl)adamantane;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
PubChem CID23372336
Molecular FormulaC20H14BrF23
Molecular Weight771.19 g/mol
Exact Mass769.99
IUPAC Name1,2-bis(trifluoromethyl)adamantane;1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br.FC(F)(F)C1C2CC3CC(C2)CC1(C(F)(F)F)C3
InChIInChI=1S/C12H14F6.C8BrF17/c13-11(14,15)9-8-2-6-1-7(3-8)5-10(9,4-6)12(16,17)18;9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26/h6-9H,1-5H2;
InChIKeyHIJZSESLMSNTGK-UHFFFAOYSA-N
XLogP10.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.19
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br.FC(F)(F)C1C2CC3CC(C2)CC1(C(F)(F)F)C3.
What is the InChIKey of 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?
The InChIKey is HIJZSESLMSNTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6.C8BrF17/c13-11(14,15)9-8-2-6-1-7(3-8)5-10(9,4-6)12(16,17)18;9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26/h6-9H,1-5H2;.
What are the key properties of 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?
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 has a molecular weight of 771.19 g/mol, XLogP of 10.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23372336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).