2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride

C21H24ClFO2 — CID 139793014

IUPAC2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride
SMILESCCCCCC(C)COc1ccc(-c2cccc(F)c2C(=O)Cl)cc1
InChIInChI=1S/C21H24ClFO2/c1-3-4-5-7-15(2)14-25-17-12-10-16(11-13-17)18-8-6-9-19(23)20(18)21(22)24/h6,8-13,15H,3-5,7,14H2,1-2H3
InChIKeyHIYNAZLSTBYELQ-UHFFFAOYSA-N
MW362.87 g/mol
LogP6.47
Rot. Bonds9

About 2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride

2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride (PubChem CID 139793014) has the molecular formula C21H24ClFO2 and a molecular weight of 362.87 g/mol. Its IUPAC name is 2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride.

Molecular Properties

Compound Name2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride
PubChem CID139793014
Molecular FormulaC21H24ClFO2
Molecular Weight362.87 g/mol
Exact Mass362.14
IUPAC Name2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride
SMILESCCCCCC(C)COc1ccc(-c2cccc(F)c2C(=O)Cl)cc1
InChIInChI=1S/C21H24ClFO2/c1-3-4-5-7-15(2)14-25-17-12-10-16(11-13-17)18-8-6-9-19(23)20(18)21(22)24/h6,8-13,15H,3-5,7,14H2,1-2H3
InChIKeyHIYNAZLSTBYELQ-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.87
LogP ≤ 56.47
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

2-[4-(2-methylheptoxy)phenyl]acetic acid
CID 54140493
2-[4-(2-methylundecoxy)phenyl]propanoic acid
CID 58795117
butan-1-amine;2,6-difluorobenzoyl chloride
CID 160883453
2,6-dimethyldodecoxybenzene
CID 163303723
2,6-dimethyltetradecoxybenzene
CID 163303720
2-decoxy-6-phenylbenzoyl chloride
CID 54019687
(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol
CID 54305802
2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol
CID 18920846
[2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate
CID 54505250
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
[13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate
CID 18920868
2-hydroxy-1-[4-(4-methylnonoxy)phenyl]ethanone
CID 54432043

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride?
The IUPAC name of 2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride (CID 139793014) is 2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride.
What is the SMILES notation for 2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride?
The canonical SMILES for 2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride is CCCCCC(C)COc1ccc(-c2cccc(F)c2C(=O)Cl)cc1.
What is the InChIKey of 2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride?
The InChIKey is HIYNAZLSTBYELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFO2/c1-3-4-5-7-15(2)14-25-17-12-10-16(11-13-17)18-8-6-9-19(23)20(18)21(22)24/h6,8-13,15H,3-5,7,14H2,1-2H3.
What are the key properties of 2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride?
2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride has a molecular weight of 362.87 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride is sourced from PubChem (CID 139793014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).