1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane

C9H2BrF15 — CID 19856909

IUPAC1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane
SMILESFCC(F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(Br)C(F)(F)C1(F)F
InChIInChI=1S/C9H2BrF15/c10-4(14)7(19,20)5(15,16)3(13,6(17,18)8(4,21)22)2(12,1-11)9(23,24)25/h1H2
InChIKeyDUUBFTRHGRKOGY-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.55
Rot. Bonds2

About 1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane

1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane (PubChem CID 19856909) has the molecular formula C9H2BrF15 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane
PubChem CID19856909
Molecular FormulaC9H2BrF15
Molecular Weight474.99 g/mol
Exact Mass473.91
IUPAC Name1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane
SMILESFCC(F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(Br)C(F)(F)C1(F)F
InChIInChI=1S/C9H2BrF15/c10-4(14)7(19,20)5(15,16)3(13,6(17,18)8(4,21)22)2(12,1-11)9(23,24)25/h1H2
InChIKeyDUUBFTRHGRKOGY-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.55
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-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane?
The IUPAC name of 1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane (CID 19856909) is 1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane.
What is the SMILES notation for 1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane?
The canonical SMILES for 1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane is FCC(F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(Br)C(F)(F)C1(F)F.
What is the InChIKey of 1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane?
The InChIKey is DUUBFTRHGRKOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrF15/c10-4(14)7(19,20)5(15,16)3(13,6(17,18)8(4,21)22)2(12,1-11)9(23,24)25/h1H2.
What are the key properties of 1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane?
1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane has a molecular weight of 474.99 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,1,2,3-pentafluoropropan-2-yl)cyclohexane is sourced from PubChem (CID 19856909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).