(3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate

C22H22F4O2 — CID 23391176

IUPAC(3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2cc(F)c(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C22H22F4O2/c1-2-3-13-4-6-14(7-5-13)15-10-19(25)21(20(26)11-15)22(27)28-16-8-9-17(23)18(24)12-16/h8-14H,2-7H2,1H3
InChIKeyPWCOSNNNJUHMGD-UHFFFAOYSA-N
MW394.41 g/mol
LogP6.54
Rot. Bonds5

About (3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate

(3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate (PubChem CID 23391176) has the molecular formula C22H22F4O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is (3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
PubChem CID23391176
Molecular FormulaC22H22F4O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name(3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2cc(F)c(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C22H22F4O2/c1-2-3-13-4-6-14(7-5-13)15-10-19(25)21(20(26)11-15)22(27)28-16-8-9-17(23)18(24)12-16/h8-14H,2-7H2,1H3
InChIKeyPWCOSNNNJUHMGD-UHFFFAOYSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate (CID 23391176) is (3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2cc(F)c(C(=O)Oc3ccc(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The InChIKey is PWCOSNNNJUHMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4O2/c1-2-3-13-4-6-14(7-5-13)15-10-19(25)21(20(26)11-15)22(27)28-16-8-9-17(23)18(24)12-16/h8-14H,2-7H2,1H3.
What are the key properties of (3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
(3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate has a molecular weight of 394.41 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 23391176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).