1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene

C16H6BrF17 — CID 10769896

IUPAC1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H6BrF17/c17-8-3-1-2-7(6-8)4-5-9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)34/h1-6H/b5-4+
InChIKeyAKCQGMSGLBXCIB-SNAWJCMRSA-N
MW601.09 g/mol
LogP8.47
Rot. Bonds8

About 1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene

1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene (PubChem CID 10769896) has the molecular formula C16H6BrF17 and a molecular weight of 601.09 g/mol. Its IUPAC name is 1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene
PubChem CID10769896
Molecular FormulaC16H6BrF17
Molecular Weight601.09 g/mol
Exact Mass599.94
IUPAC Name1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H6BrF17/c17-8-3-1-2-7(6-8)4-5-9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)34/h1-6H/b5-4+
InChIKeyAKCQGMSGLBXCIB-SNAWJCMRSA-N
XLogP8.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.09
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene?
The IUPAC name of 1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene (CID 10769896) is 1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene.
What is the SMILES notation for 1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene?
The canonical SMILES for 1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene 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)/C=C/c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene?
The InChIKey is AKCQGMSGLBXCIB-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H6BrF17/c17-8-3-1-2-7(6-8)4-5-9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)34/h1-6H/b5-4+.
What are the key properties of 1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene?
1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene has a molecular weight of 601.09 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene is sourced from PubChem (CID 10769896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).