[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate

C14H14ClF3O3 — CID 118592799

IUPAC[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate
SMILESCC(=O)CCCCC(=O)Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H14ClF3O3/c1-9(19)4-2-3-5-13(20)21-10-6-7-12(15)11(8-10)14(16,17)18/h6-8H,2-5H2,1H3
InChIKeyNIGPIZWBURHDOZ-UHFFFAOYSA-N
MW322.71 g/mol
LogP4.41
Rot. Bonds6

About [4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate

[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate (PubChem CID 118592799) has the molecular formula C14H14ClF3O3 and a molecular weight of 322.71 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate
PubChem CID118592799
Molecular FormulaC14H14ClF3O3
Molecular Weight322.71 g/mol
Exact Mass322.06
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate
SMILESCC(=O)CCCCC(=O)Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H14ClF3O3/c1-9(19)4-2-3-5-13(20)21-10-6-7-12(15)11(8-10)14(16,17)18/h6-8H,2-5H2,1H3
InChIKeyNIGPIZWBURHDOZ-UHFFFAOYSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate
CID 118593255
1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate
CID 118592961
bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
CID 118593253
[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate
CID 123755689
[4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate
CID 118592802
[(Z)-3-amino-1-[4-chloro-3-(trifluoromethyl)phenoxy]but-2-enylidene]azanium
CID 147668541
5-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146008489
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
1-chloro-4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)benzene
CID 59627189
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate (CID 118592799) is [4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate is CC(=O)CCCCC(=O)Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate?
The InChIKey is NIGPIZWBURHDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3O3/c1-9(19)4-2-3-5-13(20)21-10-6-7-12(15)11(8-10)14(16,17)18/h6-8H,2-5H2,1H3.
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate?
[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate has a molecular weight of 322.71 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate is sourced from PubChem (CID 118592799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).