2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride

C13H11ClF6O3 — CID 174777244

IUPAC2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OCCC(F)(F)F)cc1OCCC(F)(F)F
InChIInChI=1S/C13H11ClF6O3/c14-11(21)9-2-1-8(22-5-3-12(15,16)17)7-10(9)23-6-4-13(18,19)20/h1-2,7H,3-6H2
InChIKeyZRMFWTOFZNEAMD-UHFFFAOYSA-N
MW364.67 g/mol
LogP4.73
Rot. Bonds7

About 2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride

2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride (PubChem CID 174777244) has the molecular formula C13H11ClF6O3 and a molecular weight of 364.67 g/mol. Its IUPAC name is 2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride.

Molecular Properties

Compound Name2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride
PubChem CID174777244
Molecular FormulaC13H11ClF6O3
Molecular Weight364.67 g/mol
Exact Mass364.03
IUPAC Name2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OCCC(F)(F)F)cc1OCCC(F)(F)F
InChIInChI=1S/C13H11ClF6O3/c14-11(21)9-2-1-8(22-5-3-12(15,16)17)7-10(9)23-6-4-13(18,19)20/h1-2,7H,3-6H2
InChIKeyZRMFWTOFZNEAMD-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone
CID 104613361
2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
CID 39260609
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride
CID 171512788
4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 131873409
2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride
CID 20530643
2-methyl-4-propoxybenzoyl chloride
CID 82631959
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
2-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
CID 64554785
1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 82972076
2,4-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 86193789

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride?
The IUPAC name of 2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride (CID 174777244) is 2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride.
What is the SMILES notation for 2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride?
The canonical SMILES for 2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride is O=C(Cl)c1ccc(OCCC(F)(F)F)cc1OCCC(F)(F)F.
What is the InChIKey of 2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride?
The InChIKey is ZRMFWTOFZNEAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF6O3/c14-11(21)9-2-1-8(22-5-3-12(15,16)17)7-10(9)23-6-4-13(18,19)20/h1-2,7H,3-6H2.
What are the key properties of 2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride?
2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride has a molecular weight of 364.67 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride is sourced from PubChem (CID 174777244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).