N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine

C16H15ClFNO2 — CID 43217121

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H15ClFNO2/c17-13-7-11(8-15-16(13)21-10-20-15)9-19-6-5-12-3-1-2-4-14(12)18/h1-4,7-8,19H,5-6,9-10H2
InChIKeyHBBKYLJTTKIGOZ-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.54
Rot. Bonds5

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 43217121) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID43217121
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H15ClFNO2/c17-13-7-11(8-15-16(13)21-10-20-15)9-19-6-5-12-3-1-2-4-14(12)18/h1-4,7-8,19H,5-6,9-10H2
InChIKeyHBBKYLJTTKIGOZ-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine (CID 43217121) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine is Fc1ccccc1CCNCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is HBBKYLJTTKIGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c17-13-7-11(8-15-16(13)21-10-20-15)9-19-6-5-12-3-1-2-4-14(12)18/h1-4,7-8,19H,5-6,9-10H2.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 307.75 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 43217121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).