N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine

C17H19ClFNO2 — CID 10734727

IUPACN-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine
SMILESFc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClFNO2/c18-14-2-6-16(7-3-14)22-13-11-20-10-1-12-21-17-8-4-15(19)5-9-17/h2-9,20H,1,10-13H2
InChIKeyCUIKAPOUIHQKER-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.92
Rot. Bonds9

About N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine

N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine (PubChem CID 10734727) has the molecular formula C17H19ClFNO2 and a molecular weight of 323.80 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine
PubChem CID10734727
Molecular FormulaC17H19ClFNO2
Molecular Weight323.80 g/mol
Exact Mass323.11
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine
SMILESFc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClFNO2/c18-14-2-6-16(7-3-14)22-13-11-20-10-1-12-21-17-8-4-15(19)5-9-17/h2-9,20H,1,10-13H2
InChIKeyCUIKAPOUIHQKER-UHFFFAOYSA-N
XLogP3.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.92
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-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine (CID 10734727) is N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine is Fc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine?
The InChIKey is CUIKAPOUIHQKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO2/c18-14-2-6-16(7-3-14)22-13-11-20-10-1-12-21-17-8-4-15(19)5-9-17/h2-9,20H,1,10-13H2.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine?
N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine has a molecular weight of 323.80 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine is sourced from PubChem (CID 10734727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).