3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate

C18H21ClF3NO3 — CID 174765497

IUPAC3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OCC.N#Cc1cc(CF)c(CF)c(Cl)c1CF
InChIInChI=1S/C10H7ClF3N.C8H14O3/c11-10-8(3-13)6(2-12)1-7(5-15)9(10)4-14;1-3-5-7(9)6-8(10)11-4-2/h1H,2-4H2;3-6H2,1-2H3
InChIKeyVWAKYGVQWQYYDT-UHFFFAOYSA-N
MW391.82 g/mol
LogP4.93
Rot. Bonds8

About 3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate

3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate (PubChem CID 174765497) has the molecular formula C18H21ClF3NO3 and a molecular weight of 391.82 g/mol. Its IUPAC name is 3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate.

Molecular Properties

Compound Name3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate
PubChem CID174765497
Molecular FormulaC18H21ClF3NO3
Molecular Weight391.82 g/mol
Exact Mass391.12
IUPAC Name3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OCC.N#Cc1cc(CF)c(CF)c(Cl)c1CF
InChIInChI=1S/C10H7ClF3N.C8H14O3/c11-10-8(3-13)6(2-12)1-7(5-15)9(10)4-14;1-3-5-7(9)6-8(10)11-4-2/h1H,2-4H2;3-6H2,1-2H3
InChIKeyVWAKYGVQWQYYDT-UHFFFAOYSA-N
XLogP4.93
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile
CID 174930975
[3-cyano-2,5,6-tris(fluoromethyl)phenyl]methyl 3-oxobutanoate
CID 174309506
ethyl 2-(2-chloro-6-cyano-4-hydroxyphenyl)acetate
CID 134653188
ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate
CID 134655085
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-(2-cyano-6-fluoro-4-methylphenyl)acetate
CID 134632248
ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate
CID 134652770
ethyl 2-[2-chloro-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134653331
ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate
CID 134652623
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134676476
ethyl 2-(5-cyano-2-fluoro-4-methylphenyl)acetate
CID 134633595

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate?
The IUPAC name of 3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate (CID 174765497) is 3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate.
What is the SMILES notation for 3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate?
The canonical SMILES for 3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate is CCCC(=O)CC(=O)OCC.N#Cc1cc(CF)c(CF)c(Cl)c1CF.
What is the InChIKey of 3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate?
The InChIKey is VWAKYGVQWQYYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N.C8H14O3/c11-10-8(3-13)6(2-12)1-7(5-15)9(10)4-14;1-3-5-7(9)6-8(10)11-4-2/h1H,2-4H2;3-6H2,1-2H3.
What are the key properties of 3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate?
3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate has a molecular weight of 391.82 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4,5-tris(fluoromethyl)benzonitrile;ethyl 3-oxohexanoate is sourced from PubChem (CID 174765497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).