(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate

C20H19F3O2 — CID 21026892

IUPAC(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccc(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C20H19F3O2/c1-12-2-4-13(5-3-12)14-6-8-16(18(22)10-14)20(24)25-15-7-9-17(21)19(23)11-15/h6-13H,2-5H2,1H3
InChIKeyQVKYYOOLHOMWIK-UHFFFAOYSA-N
MW348.36 g/mol
LogP5.62
Rot. Bonds3

About (3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate

(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate (PubChem CID 21026892) has the molecular formula C20H19F3O2 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
PubChem CID21026892
Molecular FormulaC20H19F3O2
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccc(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C20H19F3O2/c1-12-2-4-13(5-3-12)14-6-8-16(18(22)10-14)20(24)25-15-7-9-17(21)19(23)11-15/h6-13H,2-5H2,1H3
InChIKeyQVKYYOOLHOMWIK-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.36
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850
(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
(4-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
CID 14766639
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate
CID 162555888
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
CID 161455344
(3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
CID 139867146
1-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-2-fluoro-4-(4-methylcyclohexyl)benzene;2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;1-[difluoro-(4-methylphenoxy)methyl]-2-fluoro-4-(4-methylcyclohexyl)benzene;(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;(3-fluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 157360106
(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
CID 139867327

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate?
The IUPAC name of (3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate (CID 21026892) is (3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate.
What is the SMILES notation for (3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate?
The canonical SMILES for (3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate is CC1CCC(c2ccc(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate?
The InChIKey is QVKYYOOLHOMWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2/c1-12-2-4-13(5-3-12)14-6-8-16(18(22)10-14)20(24)25-15-7-9-17(21)19(23)11-15/h6-13H,2-5H2,1H3.
What are the key properties of (3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate?
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate has a molecular weight of 348.36 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate is sourced from PubChem (CID 21026892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).