(3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane

C13H16BrF5 — CID 11824196

IUPAC(3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane
SMILESFC(F)(F)C(Br)CC12CC3C[C@@](F)(C1)C[C@](F)(C3)C2
InChIInChI=1S/C13H16BrF5/c14-9(13(17,18)19)4-10-1-8-2-11(15,5-10)7-12(16,3-8)6-10/h8-9H,1-7H2/t8?,9?,10?,11-,12+
InChIKeyOAPLEPCASRUJRI-PSTKUWSXSA-N
MW347.17 g/mol
LogP5.10
Rot. Bonds2

About (3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane

(3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane (PubChem CID 11824196) has the molecular formula C13H16BrF5 and a molecular weight of 347.17 g/mol. Its IUPAC name is (3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane.

Molecular Properties

Compound Name(3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane
PubChem CID11824196
Molecular FormulaC13H16BrF5
Molecular Weight347.17 g/mol
Exact Mass346.04
IUPAC Name(3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane
SMILESFC(F)(F)C(Br)CC12CC3C[C@@](F)(C1)C[C@](F)(C3)C2
InChIInChI=1S/C13H16BrF5/c14-9(13(17,18)19)4-10-1-8-2-11(15,5-10)7-12(16,3-8)6-10/h8-9H,1-7H2/t8?,9?,10?,11-,12+
InChIKeyOAPLEPCASRUJRI-PSTKUWSXSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.17
LogP ≤ 55.10
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 (3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane?
The IUPAC name of (3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane (CID 11824196) is (3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane.
What is the SMILES notation for (3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane?
The canonical SMILES for (3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane is FC(F)(F)C(Br)CC12CC3C[C@@](F)(C1)C[C@](F)(C3)C2.
What is the InChIKey of (3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane?
The InChIKey is OAPLEPCASRUJRI-PSTKUWSXSA-N. The full InChI is InChI=1S/C13H16BrF5/c14-9(13(17,18)19)4-10-1-8-2-11(15,5-10)7-12(16,3-8)6-10/h8-9H,1-7H2/t8?,9?,10?,11-,12+.
What are the key properties of (3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane?
(3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane has a molecular weight of 347.17 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(2-bromo-3,3,3-trifluoropropyl)-3,5-difluoroadamantane is sourced from PubChem (CID 11824196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).