4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride

C21H21F3O2 — CID 58708780

IUPAC4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride
SMILESCc1cc(C2CCC(C)CO2)cc(C)c1-c1cc(F)c(C(=O)F)c(F)c1
InChIInChI=1S/C21H21F3O2/c1-11-4-5-18(26-10-11)14-6-12(2)19(13(3)7-14)15-8-16(22)20(21(24)25)17(23)9-15/h6-9,11,18H,4-5,10H2,1-3H3
InChIKeyUZLPYELWSWODJH-UHFFFAOYSA-N
MW362.39 g/mol
LogP5.85
Rot. Bonds3

About 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride

4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride (PubChem CID 58708780) has the molecular formula C21H21F3O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride
PubChem CID58708780
Molecular FormulaC21H21F3O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride
SMILESCc1cc(C2CCC(C)CO2)cc(C)c1-c1cc(F)c(C(=O)F)c(F)c1
InChIInChI=1S/C21H21F3O2/c1-11-4-5-18(26-10-11)14-6-12(2)19(13(3)7-14)15-8-16(22)20(21(24)25)17(23)9-15/h6-9,11,18H,4-5,10H2,1-3H3
InChIKeyUZLPYELWSWODJH-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 55.85
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

Mansonone E
CID 94303
Ethyl 2,4,6-trimethylbenzoate
CID 74465
2-(Methoxymethyl)anthracene-9,10-dione
CID 20645230
Populene C
CID 24970696
2,4,6-Trimethylbenzoic anhydride
CID 344644
Ethyl 2,4,6-triisopropylbenzoate
CID 7015413
(5R)-5-(4-fluorophenyl)-3-[3-(methoxymethyl)phenyl]cyclohex-2-en-1-one
CID 44144025
4'-Methyl-biphenyl-3-carboxylic acid ethyl ester
CID 10728754
4-Isopropylbenzyl benzoate
CID 44587224
(5R)-5-(4-fluorophenyl)-3-[2-(methoxymethyl)phenyl]cyclohex-2-en-1-one
CID 44144028
[4-(5,5-Dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate
CID 46904833
2-(2,4-dimethylphenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
CID 49775923

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride?
The IUPAC name of 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride (CID 58708780) is 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride.
What is the SMILES notation for 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride?
The canonical SMILES for 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride is Cc1cc(C2CCC(C)CO2)cc(C)c1-c1cc(F)c(C(=O)F)c(F)c1.
What is the InChIKey of 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride?
The InChIKey is UZLPYELWSWODJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O2/c1-11-4-5-18(26-10-11)14-6-12(2)19(13(3)7-14)15-8-16(22)20(21(24)25)17(23)9-15/h6-9,11,18H,4-5,10H2,1-3H3.
What are the key properties of 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride?
4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride has a molecular weight of 362.39 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoyl fluoride is sourced from PubChem (CID 58708780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).