(2-propylphenyl) 2,6-difluoro-3-methylbenzoate

C17H16F2O2 — CID 91722167

IUPAC(2-propylphenyl) 2,6-difluoro-3-methylbenzoate
SMILESCCCc1ccccc1OC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C17H16F2O2/c1-3-6-12-7-4-5-8-14(12)21-17(20)15-13(18)10-9-11(2)16(15)19/h4-5,7-10H,3,6H2,1-2H3
InChIKeyJRRDRMSXMIEQJT-UHFFFAOYSA-N
MW290.31 g/mol
LogP4.44
Rot. Bonds4

About (2-propylphenyl) 2,6-difluoro-3-methylbenzoate

(2-propylphenyl) 2,6-difluoro-3-methylbenzoate (PubChem CID 91722167) has the molecular formula C17H16F2O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is (2-propylphenyl) 2,6-difluoro-3-methylbenzoate.

Molecular Properties

Compound Name(2-propylphenyl) 2,6-difluoro-3-methylbenzoate
PubChem CID91722167
Molecular FormulaC17H16F2O2
Molecular Weight290.31 g/mol
Exact Mass290.11
IUPAC Name(2-propylphenyl) 2,6-difluoro-3-methylbenzoate
SMILESCCCc1ccccc1OC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C17H16F2O2/c1-3-6-12-7-4-5-8-14(12)21-17(20)15-13(18)10-9-11(2)16(15)19/h4-5,7-10H,3,6H2,1-2H3
InChIKeyJRRDRMSXMIEQJT-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.44
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 (2-propylphenyl) 2,6-difluoro-3-methylbenzoate?
The IUPAC name of (2-propylphenyl) 2,6-difluoro-3-methylbenzoate (CID 91722167) is (2-propylphenyl) 2,6-difluoro-3-methylbenzoate.
What is the SMILES notation for (2-propylphenyl) 2,6-difluoro-3-methylbenzoate?
The canonical SMILES for (2-propylphenyl) 2,6-difluoro-3-methylbenzoate is CCCc1ccccc1OC(=O)c1c(F)ccc(C)c1F.
What is the InChIKey of (2-propylphenyl) 2,6-difluoro-3-methylbenzoate?
The InChIKey is JRRDRMSXMIEQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2/c1-3-6-12-7-4-5-8-14(12)21-17(20)15-13(18)10-9-11(2)16(15)19/h4-5,7-10H,3,6H2,1-2H3.
What are the key properties of (2-propylphenyl) 2,6-difluoro-3-methylbenzoate?
(2-propylphenyl) 2,6-difluoro-3-methylbenzoate has a molecular weight of 290.31 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propylphenyl) 2,6-difluoro-3-methylbenzoate is sourced from PubChem (CID 91722167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).