(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate

C18H17F3O2 — CID 54542932

IUPAC(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
SMILESCCCCCc1cc(F)c(C(=O)Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C18H17F3O2/c1-2-3-4-5-12-10-15(20)17(16(21)11-12)18(22)23-14-8-6-13(19)7-9-14/h6-11H,2-5H2,1H3
InChIKeyZENGVKPOGJWUSF-UHFFFAOYSA-N
MW322.33 g/mol
LogP5.06
Rot. Bonds6

About (4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate

(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate (PubChem CID 54542932) has the molecular formula C18H17F3O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is (4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
PubChem CID54542932
Molecular FormulaC18H17F3O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
SMILESCCCCCc1cc(F)c(C(=O)Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C18H17F3O2/c1-2-3-4-5-12-10-15(20)17(16(21)11-12)18(22)23-14-8-6-13(19)7-9-14/h6-11H,2-5H2,1H3
InChIKeyZENGVKPOGJWUSF-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.33
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708965
[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate
CID 139795123
(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
CID 139817629
(4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate
CID 54444939
(4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate
CID 54356523
[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate
CID 102521110
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 20708877
(4-pentylphenyl) pyridine-4-carboxylate
CID 4683685

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate?
The IUPAC name of (4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate (CID 54542932) is (4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate.
What is the SMILES notation for (4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate?
The canonical SMILES for (4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate is CCCCCc1cc(F)c(C(=O)Oc2ccc(F)cc2)c(F)c1.
What is the InChIKey of (4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate?
The InChIKey is ZENGVKPOGJWUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2/c1-2-3-4-5-12-10-15(20)17(16(21)11-12)18(22)23-14-8-6-13(19)7-9-14/h6-11H,2-5H2,1H3.
What are the key properties of (4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate?
(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate has a molecular weight of 322.33 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate is sourced from PubChem (CID 54542932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).