3,5-difluoro-2-pentoxybenzoyl chloride

C12H13ClF2O2 — CID 91655224

IUPAC3,5-difluoro-2-pentoxybenzoyl chloride
SMILESCCCCCOc1c(F)cc(F)cc1C(=O)Cl
InChIInChI=1S/C12H13ClF2O2/c1-2-3-4-5-17-11-9(12(13)16)6-8(14)7-10(11)15/h6-7H,2-5H2,1H3
InChIKeyJQMNMTKCUIOEJU-UHFFFAOYSA-N
MW262.68 g/mol
LogP3.91
Rot. Bonds6

About 3,5-difluoro-2-pentoxybenzoyl chloride

3,5-difluoro-2-pentoxybenzoyl chloride (PubChem CID 91655224) has the molecular formula C12H13ClF2O2 and a molecular weight of 262.68 g/mol. Its IUPAC name is 3,5-difluoro-2-pentoxybenzoyl chloride.

Molecular Properties

Compound Name3,5-difluoro-2-pentoxybenzoyl chloride
PubChem CID91655224
Molecular FormulaC12H13ClF2O2
Molecular Weight262.68 g/mol
Exact Mass262.06
IUPAC Name3,5-difluoro-2-pentoxybenzoyl chloride
SMILESCCCCCOc1c(F)cc(F)cc1C(=O)Cl
InChIInChI=1S/C12H13ClF2O2/c1-2-3-4-5-17-11-9(12(13)16)6-8(14)7-10(11)15/h6-7H,2-5H2,1H3
InChIKeyJQMNMTKCUIOEJU-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.68
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-pentoxybenzoyl chloride
CID 91655742
3,5-difluoro-2-hexoxybenzaldehyde
CID 91657786
1-(2-ethoxy-3,5-difluorophenyl)ethanone
CID 83880634
3,5-difluoro-2-pentoxybenzenethiol
CID 91655651
(3,5-difluoro-2-hexoxyphenyl)methanol
CID 91658009
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
2-butoxy-5-fluorobenzoyl chloride
CID 91656743
2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride
CID 101166018
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
CID 91656339
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
1-(2-butoxy-3,5-difluorophenyl)ethanol
CID 91656918

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-pentoxybenzoyl chloride?
The IUPAC name of 3,5-difluoro-2-pentoxybenzoyl chloride (CID 91655224) is 3,5-difluoro-2-pentoxybenzoyl chloride.
What is the SMILES notation for 3,5-difluoro-2-pentoxybenzoyl chloride?
The canonical SMILES for 3,5-difluoro-2-pentoxybenzoyl chloride is CCCCCOc1c(F)cc(F)cc1C(=O)Cl.
What is the InChIKey of 3,5-difluoro-2-pentoxybenzoyl chloride?
The InChIKey is JQMNMTKCUIOEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O2/c1-2-3-4-5-17-11-9(12(13)16)6-8(14)7-10(11)15/h6-7H,2-5H2,1H3.
What are the key properties of 3,5-difluoro-2-pentoxybenzoyl chloride?
3,5-difluoro-2-pentoxybenzoyl chloride has a molecular weight of 262.68 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-pentoxybenzoyl chloride is sourced from PubChem (CID 91655224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).