7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one

C13H15Cl2FO — CID 24726766

IUPAC7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one
SMILESO=C(CCCCCCCl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15Cl2FO/c14-8-4-2-1-3-5-13(17)10-6-7-12(16)11(15)9-10/h6-7,9H,1-5,8H2
InChIKeyGMSYJPXXSNAOCG-UHFFFAOYSA-N
MW277.17 g/mol
LogP4.85
Rot. Bonds7

About 7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one

7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one (PubChem CID 24726766) has the molecular formula C13H15Cl2FO and a molecular weight of 277.17 g/mol. Its IUPAC name is 7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one.

Molecular Properties

Compound Name7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one
PubChem CID24726766
Molecular FormulaC13H15Cl2FO
Molecular Weight277.17 g/mol
Exact Mass276.05
IUPAC Name7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one
SMILESO=C(CCCCCCCl)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15Cl2FO/c14-8-4-2-1-3-5-13(17)10-6-7-12(16)11(15)9-10/h6-7,9H,1-5,8H2
InChIKeyGMSYJPXXSNAOCG-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
7-chloro-1-(4-fluoro-3-methylphenyl)heptan-1-one
CID 24726762
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
7-chloro-1-(3-chlorophenyl)heptan-1-one
CID 24723859
1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473551
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 12921697
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
6-chloro-1-(4-iodophenyl)hexan-1-one
CID 24723862
7-chloro-1-(4-iodophenyl)heptan-1-one
CID 24723863
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one?
The IUPAC name of 7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one (CID 24726766) is 7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one.
What is the SMILES notation for 7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one?
The canonical SMILES for 7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one is O=C(CCCCCCCl)c1ccc(F)c(Cl)c1.
What is the InChIKey of 7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one?
The InChIKey is GMSYJPXXSNAOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FO/c14-8-4-2-1-3-5-13(17)10-6-7-12(16)11(15)9-10/h6-7,9H,1-5,8H2.
What are the key properties of 7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one?
7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one has a molecular weight of 277.17 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one is sourced from PubChem (CID 24726766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).