(3,4-difluorophenyl) 4-butylbenzoate

C17H16F2O2 — CID 23391179

IUPAC(3,4-difluorophenyl) 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H16F2O2/c1-2-3-4-12-5-7-13(8-6-12)17(20)21-14-9-10-15(18)16(19)11-14/h5-11H,2-4H2,1H3
InChIKeyFRUIEYWCTBCONN-UHFFFAOYSA-N
MW290.31 g/mol
LogP4.53
Rot. Bonds5

About (3,4-difluorophenyl) 4-butylbenzoate

(3,4-difluorophenyl) 4-butylbenzoate (PubChem CID 23391179) has the molecular formula C17H16F2O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-butylbenzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-butylbenzoate
PubChem CID23391179
Molecular FormulaC17H16F2O2
Molecular Weight290.31 g/mol
Exact Mass290.11
IUPAC Name(3,4-difluorophenyl) 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H16F2O2/c1-2-3-4-12-5-7-13(8-6-12)17(20)21-14-9-10-15(18)16(19)11-14/h5-11H,2-4H2,1H3
InChIKeyFRUIEYWCTBCONN-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.53
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) 4-butylbenzoate?
The IUPAC name of (3,4-difluorophenyl) 4-butylbenzoate (CID 23391179) is (3,4-difluorophenyl) 4-butylbenzoate.
What is the SMILES notation for (3,4-difluorophenyl) 4-butylbenzoate?
The canonical SMILES for (3,4-difluorophenyl) 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (3,4-difluorophenyl) 4-butylbenzoate?
The InChIKey is FRUIEYWCTBCONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2/c1-2-3-4-12-5-7-13(8-6-12)17(20)21-14-9-10-15(18)16(19)11-14/h5-11H,2-4H2,1H3.
What are the key properties of (3,4-difluorophenyl) 4-butylbenzoate?
(3,4-difluorophenyl) 4-butylbenzoate has a molecular weight of 290.31 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-butylbenzoate is sourced from PubChem (CID 23391179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).