3-phenylpropyl 2-fluoro-5-(methylamino)benzoate

C17H18FNO2 — CID 85471000

IUPAC3-phenylpropyl 2-fluoro-5-(methylamino)benzoate
SMILESCNc1ccc(F)c(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C17H18FNO2/c1-19-14-9-10-16(18)15(12-14)17(20)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,19H,5,8,11H2,1H3
InChIKeyOHICSOWYXBAPGB-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.66
Rot. Bonds6

About 3-phenylpropyl 2-fluoro-5-(methylamino)benzoate

3-phenylpropyl 2-fluoro-5-(methylamino)benzoate (PubChem CID 85471000) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-phenylpropyl 2-fluoro-5-(methylamino)benzoate.

Molecular Properties

Compound Name3-phenylpropyl 2-fluoro-5-(methylamino)benzoate
PubChem CID85471000
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name3-phenylpropyl 2-fluoro-5-(methylamino)benzoate
SMILESCNc1ccc(F)c(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C17H18FNO2/c1-19-14-9-10-16(18)15(12-14)17(20)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,19H,5,8,11H2,1H3
InChIKeyOHICSOWYXBAPGB-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315466
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
3-phenylpropyl 4-chlorobenzoate
CID 576426
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
4-methylpentyl 2,5-difluorobenzoate
CID 91716954
4-(methylamino)-2-(2-phenylethyl)benzamide
CID 143158276
3-phenoxypropyl 5-bromo-2-fluorobenzoate
CID 55568169
2-fluoro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzamide
CID 58804654
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
3-phenylpropyl 5-bromo-2-ethoxybenzoate
CID 23012843

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-fluoro-5-(methylamino)benzoate?
The IUPAC name of 3-phenylpropyl 2-fluoro-5-(methylamino)benzoate (CID 85471000) is 3-phenylpropyl 2-fluoro-5-(methylamino)benzoate.
What is the SMILES notation for 3-phenylpropyl 2-fluoro-5-(methylamino)benzoate?
The canonical SMILES for 3-phenylpropyl 2-fluoro-5-(methylamino)benzoate is CNc1ccc(F)c(C(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 2-fluoro-5-(methylamino)benzoate?
The InChIKey is OHICSOWYXBAPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-19-14-9-10-16(18)15(12-14)17(20)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,19H,5,8,11H2,1H3.
What are the key properties of 3-phenylpropyl 2-fluoro-5-(methylamino)benzoate?
3-phenylpropyl 2-fluoro-5-(methylamino)benzoate has a molecular weight of 287.33 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-fluoro-5-(methylamino)benzoate is sourced from PubChem (CID 85471000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).