2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride

C11H9ClF4O2 — CID 14391759

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
SMILESCCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)Cl
InChIInChI=1S/C11H9ClF4O2/c1-2-9(10(12)17)18-6-3-4-8(13)7(5-6)11(14,15)16/h3-5,9H,2H2,1H3
InChIKeyIQGMJFUJZUKLOV-UHFFFAOYSA-N
MW284.64 g/mol
LogP3.77
Rot. Bonds4

About 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride

2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride (PubChem CID 14391759) has the molecular formula C11H9ClF4O2 and a molecular weight of 284.64 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
PubChem CID14391759
Molecular FormulaC11H9ClF4O2
Molecular Weight284.64 g/mol
Exact Mass284.02
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
SMILESCCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)Cl
InChIInChI=1S/C11H9ClF4O2/c1-2-9(10(12)17)18-6-3-4-8(13)7(5-6)11(14,15)16/h3-5,9H,2H2,1H3
InChIKeyIQGMJFUJZUKLOV-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982
(2R)-2-(4-fluorophenoxy)butanoyl chloride
CID 51980396
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid
CID 18643865
methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate
CID 102746818
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid
CID 156827583
2-(3,5-dichlorophenoxy)butanoyl chloride
CID 13239466
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364
N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propyl]butan-2-amine
CID 102747539
2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid
CID 102747684
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propylpentan-1-amine
CID 102747436
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 118593314

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride (CID 14391759) is 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride is CCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)Cl.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride?
The InChIKey is IQGMJFUJZUKLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O2/c1-2-9(10(12)17)18-6-3-4-8(13)7(5-6)11(14,15)16/h3-5,9H,2H2,1H3.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride?
2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride has a molecular weight of 284.64 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride is sourced from PubChem (CID 14391759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).