1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one

C19H16Cl4F2O — CID 150091760

IUPAC1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one
SMILESO=C(C(Cl)CC(Cl)c1ccc(F)cc1)C(Cl)CC(Cl)c1ccc(F)cc1
InChIInChI=1S/C19H16Cl4F2O/c20-15(11-1-5-13(24)6-2-11)9-17(22)19(26)18(23)10-16(21)12-3-7-14(25)8-4-12/h1-8,15-18H,9-10H2
InChIKeyDTJDXOMHDPLHCU-UHFFFAOYSA-N
MW440.14 g/mol
LogP6.79
Rot. Bonds8

About 1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one

1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one (PubChem CID 150091760) has the molecular formula C19H16Cl4F2O and a molecular weight of 440.14 g/mol. Its IUPAC name is 1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one.

Molecular Properties

Compound Name1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one
PubChem CID150091760
Molecular FormulaC19H16Cl4F2O
Molecular Weight440.14 g/mol
Exact Mass437.99
IUPAC Name1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one
SMILESO=C(C(Cl)CC(Cl)c1ccc(F)cc1)C(Cl)CC(Cl)c1ccc(F)cc1
InChIInChI=1S/C19H16Cl4F2O/c20-15(11-1-5-13(24)6-2-11)9-17(22)19(26)18(23)10-16(21)12-3-7-14(25)8-4-12/h1-8,15-18H,9-10H2
InChIKeyDTJDXOMHDPLHCU-UHFFFAOYSA-N
XLogP6.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.14
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-chloro-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid
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3-(6-chloro-3-pyridinyl)-2-(4-fluorophenyl)propanoic acid
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5-amino-3-(4-fluorophenyl)hexan-2-one;ethane
CID 143606872
methyl 2-(4-fluorophenyl)-3-methoxypropanoate
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CID 15536025

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one?
The IUPAC name of 1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one (CID 150091760) is 1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one.
What is the SMILES notation for 1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one?
The canonical SMILES for 1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one is O=C(C(Cl)CC(Cl)c1ccc(F)cc1)C(Cl)CC(Cl)c1ccc(F)cc1.
What is the InChIKey of 1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one?
The InChIKey is DTJDXOMHDPLHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4F2O/c20-15(11-1-5-13(24)6-2-11)9-17(22)19(26)18(23)10-16(21)12-3-7-14(25)8-4-12/h1-8,15-18H,9-10H2.
What are the key properties of 1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one?
1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one has a molecular weight of 440.14 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrachloro-1,7-bis(4-fluorophenyl)heptan-4-one is sourced from PubChem (CID 150091760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).