[2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate

C17H23ClFNO2 — CID 11961784

IUPAC[2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate
SMILESC=CCN(Cc1ccccc1Cl)C(CF)COC(=O)C(C)C
InChIInChI=1S/C17H23ClFNO2/c1-4-9-20(11-14-7-5-6-8-16(14)18)15(10-19)12-22-17(21)13(2)3/h4-8,13,15H,1,9-12H2,2-3H3
InChIKeyGZWUYGRVLSZEFC-UHFFFAOYSA-N
MW327.83 g/mol
LogP3.87
Rot. Bonds9

About [2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate

[2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate (PubChem CID 11961784) has the molecular formula C17H23ClFNO2 and a molecular weight of 327.83 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate
PubChem CID11961784
Molecular FormulaC17H23ClFNO2
Molecular Weight327.83 g/mol
Exact Mass327.14
IUPAC Name[2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate
SMILESC=CCN(Cc1ccccc1Cl)C(CF)COC(=O)C(C)C
InChIInChI=1S/C17H23ClFNO2/c1-4-9-20(11-14-7-5-6-8-16(14)18)15(10-19)12-22-17(21)13(2)3/h4-8,13,15H,1,9-12H2,2-3H3
InChIKeyGZWUYGRVLSZEFC-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate?
The IUPAC name of [2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate (CID 11961784) is [2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate?
The canonical SMILES for [2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate is C=CCN(Cc1ccccc1Cl)C(CF)COC(=O)C(C)C.
What is the InChIKey of [2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate?
The InChIKey is GZWUYGRVLSZEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO2/c1-4-9-20(11-14-7-5-6-8-16(14)18)15(10-19)12-22-17(21)13(2)3/h4-8,13,15H,1,9-12H2,2-3H3.
What are the key properties of [2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate?
[2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate has a molecular weight of 327.83 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate is sourced from PubChem (CID 11961784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).