1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide

C11BrF17O — CID 139893717

IUPAC1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide
SMILESO=C(Br)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
InChIInChI=1S/C11BrF17O/c12-1(30)2(13)3(14)4(15,7(20,21)9(24,25)5(2,16)17)8(22,23)11(28,29)10(26,27)6(3,18)19
InChIKeyDFFKUAKQYZNDBN-UHFFFAOYSA-N
MW550.99 g/mol
LogP5.51
Rot. Bonds1

About 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide

1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide (PubChem CID 139893717) has the molecular formula C11BrF17O and a molecular weight of 550.99 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide.

Molecular Properties

Compound Name1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide
PubChem CID139893717
Molecular FormulaC11BrF17O
Molecular Weight550.99 g/mol
Exact Mass549.89
IUPAC Name1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide
SMILESO=C(Br)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
InChIInChI=1S/C11BrF17O/c12-1(30)2(13)3(14)4(15,7(20,21)9(24,25)5(2,16)17)8(22,23)11(28,29)10(26,27)6(3,18)19
InChIKeyDFFKUAKQYZNDBN-UHFFFAOYSA-N
XLogP5.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.99
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 162355786
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2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1,1-dicarbonyl fluoride
CID 88638074
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride
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(1S,3S,5S,6S)-1,2,2,3,4,4,5,6,7,7-decafluorotricyclo[3.2.0.03,6]heptane
CID 10446006
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2,3,4,5,6,7,8-octafluoronaphthalene
CID 158548980
1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8a,9,9,10,10,10a-tricosafluoro-8-methylphenanthrene
CID 59941574
1,2,2,3,3,4,5,5,6,6-decafluoro-4-fluorosulfonylcyclohexane-1-carbonyl fluoride
CID 19807657
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;3-methylbutan-1-ol
CID 175255717
N-(2-carbamoylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
CID 4582177

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide?
The IUPAC name of 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide (CID 139893717) is 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide.
What is the SMILES notation for 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide?
The canonical SMILES for 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide is O=C(Br)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F.
What is the InChIKey of 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide?
The InChIKey is DFFKUAKQYZNDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11BrF17O/c12-1(30)2(13)3(14)4(15,7(20,21)9(24,25)5(2,16)17)8(22,23)11(28,29)10(26,27)6(3,18)19.
What are the key properties of 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide?
1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide has a molecular weight of 550.99 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide is sourced from PubChem (CID 139893717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).