1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one

C27H10Br2F26O — CID 170167920

IUPAC1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(Br)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc1ccc(Br)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H10Br2F26O/c28-11-3-1-9(14(7-11)16(30,31)18(34,35)20(38,39)22(42,43)24(46,47)26(50,51)52)5-13(56)6-10-2-4-12(29)8-15(10)17(32,33)19(36,37)21(40,41)23(44,45)25(48,49)27(53,54)55/h1-4,7-8H,5-6H2
InChIKeyLTIKYLXBNMKVPK-UHFFFAOYSA-N
MW1004.13 g/mol
LogP12.96
Rot. Bonds14

About 1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one

1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one (PubChem CID 170167920) has the molecular formula C27H10Br2F26O and a molecular weight of 1004.13 g/mol. Its IUPAC name is 1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one
PubChem CID170167920
Molecular FormulaC27H10Br2F26O
Molecular Weight1004.13 g/mol
Exact Mass1001.87
IUPAC Name1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(Br)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc1ccc(Br)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H10Br2F26O/c28-11-3-1-9(14(7-11)16(30,31)18(34,35)20(38,39)22(42,43)24(46,47)26(50,51)52)5-13(56)6-10-2-4-12(29)8-15(10)17(32,33)19(36,37)21(40,41)23(44,45)25(48,49)27(53,54)55/h1-4,7-8H,5-6H2
InChIKeyLTIKYLXBNMKVPK-UHFFFAOYSA-N
XLogP12.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.13
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one?
The IUPAC name of 1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one (CID 170167920) is 1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one.
What is the SMILES notation for 1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one?
The canonical SMILES for 1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one is O=C(Cc1ccc(Br)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc1ccc(Br)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one?
The InChIKey is LTIKYLXBNMKVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H10Br2F26O/c28-11-3-1-9(14(7-11)16(30,31)18(34,35)20(38,39)22(42,43)24(46,47)26(50,51)52)5-13(56)6-10-2-4-12(29)8-15(10)17(32,33)19(36,37)21(40,41)23(44,45)25(48,49)27(53,54)55/h1-4,7-8H,5-6H2.
What are the key properties of 1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one?
1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one has a molecular weight of 1004.13 g/mol, XLogP of 12.96, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]propan-2-one is sourced from PubChem (CID 170167920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).