(4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate

C14H18BrFN2O3 — CID 79171638

IUPAC(4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCCN1CCOC(COC(=O)c2cc(N)c(F)cc2Br)C1
InChIInChI=1S/C14H18BrFN2O3/c1-2-18-3-4-20-9(7-18)8-21-14(19)10-5-13(17)12(16)6-11(10)15/h5-6,9H,2-4,7-8,17H2,1H3
InChIKeyLTUNIZFQRWPWOL-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.05
Rot. Bonds4

About (4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate

(4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 79171638) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is (4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID79171638
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name(4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESCCN1CCOC(COC(=O)c2cc(N)c(F)cc2Br)C1
InChIInChI=1S/C14H18BrFN2O3/c1-2-18-3-4-20-9(7-18)8-21-14(19)10-5-13(17)12(16)6-11(10)15/h5-6,9H,2-4,7-8,17H2,1H3
InChIKeyLTUNIZFQRWPWOL-UHFFFAOYSA-N
XLogP2.05
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of (4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate (CID 79171638) is (4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for (4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for (4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate is CCN1CCOC(COC(=O)c2cc(N)c(F)cc2Br)C1.
What is the InChIKey of (4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is LTUNIZFQRWPWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-2-18-3-4-20-9(7-18)8-21-14(19)10-5-13(17)12(16)6-11(10)15/h5-6,9H,2-4,7-8,17H2,1H3.
What are the key properties of (4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate?
(4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 361.21 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylmorpholin-2-yl)methyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 79171638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).