(3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine

C20H23BrFNO — CID 89321215

IUPAC(3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine
SMILESC=COCCN(CC[C@H](Br)c1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C20H23BrFNO/c1-2-24-15-14-23(16-17-6-4-3-5-7-17)13-12-20(21)18-8-10-19(22)11-9-18/h2-11,20H,1,12-16H2/t20-/m0/s1
InChIKeyLDLWVHJUKALBAL-FQEVSTJZSA-N
MW392.31 g/mol
LogP5.31
Rot. Bonds10

About (3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine

(3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine (PubChem CID 89321215) has the molecular formula C20H23BrFNO and a molecular weight of 392.31 g/mol. Its IUPAC name is (3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name(3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine
PubChem CID89321215
Molecular FormulaC20H23BrFNO
Molecular Weight392.31 g/mol
Exact Mass391.09
IUPAC Name(3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine
SMILESC=COCCN(CC[C@H](Br)c1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C20H23BrFNO/c1-2-24-15-14-23(16-17-6-4-3-5-7-17)13-12-20(21)18-8-10-19(22)11-9-18/h2-11,20H,1,12-16H2/t20-/m0/s1
InChIKeyLDLWVHJUKALBAL-FQEVSTJZSA-N
XLogP5.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.31
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine?
The IUPAC name of (3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine (CID 89321215) is (3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine.
What is the SMILES notation for (3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine?
The canonical SMILES for (3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine is C=COCCN(CC[C@H](Br)c1ccc(F)cc1)Cc1ccccc1.
What is the InChIKey of (3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine?
The InChIKey is LDLWVHJUKALBAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23BrFNO/c1-2-24-15-14-23(16-17-6-4-3-5-7-17)13-12-20(21)18-8-10-19(22)11-9-18/h2-11,20H,1,12-16H2/t20-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine?
(3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine has a molecular weight of 392.31 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-bromo-N-(2-ethenoxyethyl)-3-(4-fluorophenyl)propan-1-amine is sourced from PubChem (CID 89321215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).