3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline

C15H5BrF17NO — CID 139811454

IUPAC3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline
SMILESNc1cc(Br)cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H5BrF17NO/c16-4-1-5(34)3-6(2-4)35-8(18)7(17)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h1-3H,34H2
InChIKeyUCYBZVLRKFQHDH-UHFFFAOYSA-N
MW618.08 g/mol
LogP7.89
Rot. Bonds8

About 3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline

3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline (PubChem CID 139811454) has the molecular formula C15H5BrF17NO and a molecular weight of 618.08 g/mol. Its IUPAC name is 3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline
PubChem CID139811454
Molecular FormulaC15H5BrF17NO
Molecular Weight618.08 g/mol
Exact Mass616.93
IUPAC Name3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline
SMILESNc1cc(Br)cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H5BrF17NO/c16-4-1-5(34)3-6(2-4)35-8(18)7(17)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h1-3H,34H2
InChIKeyUCYBZVLRKFQHDH-UHFFFAOYSA-N
XLogP7.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.08
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine
CID 150593958
CID 162322327
CID 162322327
3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
CID 139811392
3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
CID 139811395
2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid
CID 139811436
3,4,6-trifluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine
CID 150127473
[4-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
CID 139647951
4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzenesulfonic acid
CID 165364616
butyl N-[3-(butoxycarbonylamino)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate
CID 54526544
sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy]benzenesulfonate
CID 101328611
1-ethenyl-4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene
CID 88657051
2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline
CID 139811474

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline?
The IUPAC name of 3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline (CID 139811454) is 3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline.
What is the SMILES notation for 3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline?
The canonical SMILES for 3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline is Nc1cc(Br)cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline?
The InChIKey is UCYBZVLRKFQHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5BrF17NO/c16-4-1-5(34)3-6(2-4)35-8(18)7(17)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h1-3H,34H2.
What are the key properties of 3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline?
3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline has a molecular weight of 618.08 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline is sourced from PubChem (CID 139811454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).