1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one

C23H16Br2F12O — CID 151909059

IUPAC1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one
SMILESO=C(CC(Br)Cc1cc(C(F)(F)F)ccc1C(F)(F)F)CC(Br)Cc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C23H16Br2F12O/c24-15(7-11-5-13(20(26,27)28)1-3-18(11)22(32,33)34)9-17(38)10-16(25)8-12-6-14(21(29,30)31)2-4-19(12)23(35,36)37/h1-6,15-16H,7-10H2
InChIKeySUJCSHYZBUYSPJ-UHFFFAOYSA-N
MW696.16 g/mol
LogP9.42
Rot. Bonds8

About 1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one

1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one (PubChem CID 151909059) has the molecular formula C23H16Br2F12O and a molecular weight of 696.16 g/mol. Its IUPAC name is 1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one.

Molecular Properties

Compound Name1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one
PubChem CID151909059
Molecular FormulaC23H16Br2F12O
Molecular Weight696.16 g/mol
Exact Mass693.94
IUPAC Name1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one
SMILESO=C(CC(Br)Cc1cc(C(F)(F)F)ccc1C(F)(F)F)CC(Br)Cc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C23H16Br2F12O/c24-15(7-11-5-13(20(26,27)28)1-3-18(11)22(32,33)34)9-17(38)10-16(25)8-12-6-14(21(29,30)31)2-4-19(12)23(35,36)37/h1-6,15-16H,7-10H2
InChIKeySUJCSHYZBUYSPJ-UHFFFAOYSA-N
XLogP9.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.16
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-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 1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one?
The IUPAC name of 1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one (CID 151909059) is 1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one.
What is the SMILES notation for 1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one?
The canonical SMILES for 1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one is O=C(CC(Br)Cc1cc(C(F)(F)F)ccc1C(F)(F)F)CC(Br)Cc1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one?
The InChIKey is SUJCSHYZBUYSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2F12O/c24-15(7-11-5-13(20(26,27)28)1-3-18(11)22(32,33)34)9-17(38)10-16(25)8-12-6-14(21(29,30)31)2-4-19(12)23(35,36)37/h1-6,15-16H,7-10H2.
What are the key properties of 1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one?
1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one has a molecular weight of 696.16 g/mol, XLogP of 9.42, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[2,5-bis(trifluoromethyl)phenyl]-2,6-dibromoheptan-4-one is sourced from PubChem (CID 151909059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).