(4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen

C21H22F4O3 — CID 161307729

IUPAC(4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen
SMILESCC1CCC(C(=O)F)CC1.O=C(Oc1ccc(F)cc1)c1ccc(F)cc1F.[H][H]
InChIInChI=1S/C13H7F3O2.C8H13FO.H2/c14-8-1-4-10(5-2-8)18-13(17)11-6-3-9(15)7-12(11)16;1-6-2-4-7(5-3-6)8(9)10;/h1-7H;6-7H,2-5H2,1H3;1H
InChIKeyVIMBGTSQZJEHBV-UHFFFAOYSA-N
MW398.40 g/mol
LogP5.88
Rot. Bonds3

About (4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen

(4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen (PubChem CID 161307729) has the molecular formula C21H22F4O3 and a molecular weight of 398.40 g/mol. Its IUPAC name is (4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen.

Molecular Properties

Compound Name(4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen
PubChem CID161307729
Molecular FormulaC21H22F4O3
Molecular Weight398.40 g/mol
Exact Mass398.15
IUPAC Name(4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen
SMILESCC1CCC(C(=O)F)CC1.O=C(Oc1ccc(F)cc1)c1ccc(F)cc1F.[H][H]
InChIInChI=1S/C13H7F3O2.C8H13FO.H2/c14-8-1-4-10(5-2-8)18-13(17)11-6-3-9(15)7-12(11)16;1-6-2-4-7(5-3-6)8(9)10;/h1-7H;6-7H,2-5H2,1H3;1H
InChIKeyVIMBGTSQZJEHBV-UHFFFAOYSA-N
XLogP5.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892
(2-fluoro-4-methoxyphenyl)-(4-methylcyclohexyl)methanone
CID 81304901
(2,5-difluorophenyl)-(4-methylcyclohexyl)methanone
CID 55120292
(2,4-difluorophenyl)-(3,5-dimethylcyclohexyl)methanone
CID 64728885
(4-fluoro-2-methylphenyl)-(4-methylcyclohexyl)methanone
CID 62790629
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 158330944
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
CID 70405606
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen?
The IUPAC name of (4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen (CID 161307729) is (4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen.
What is the SMILES notation for (4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen?
The canonical SMILES for (4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen is CC1CCC(C(=O)F)CC1.O=C(Oc1ccc(F)cc1)c1ccc(F)cc1F.[H][H].
What is the InChIKey of (4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen?
The InChIKey is VIMBGTSQZJEHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3O2.C8H13FO.H2/c14-8-1-4-10(5-2-8)18-13(17)11-6-3-9(15)7-12(11)16;1-6-2-4-7(5-3-6)8(9)10;/h1-7H;6-7H,2-5H2,1H3;1H.
What are the key properties of (4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen?
(4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen has a molecular weight of 398.40 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen is sourced from PubChem (CID 161307729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).