1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine

C13H19ClFNO — CID 79575664

IUPAC1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine
SMILESCCCOCC(NCC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-3-7-17-9-13(16-4-2)10-5-6-12(15)11(14)8-10/h5-6,8,13,16H,3-4,7,9H2,1-2H3
InChIKeyZLNVLGOVVPHNIM-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.56
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine

1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine (PubChem CID 79575664) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine
PubChem CID79575664
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine
SMILESCCCOCC(NCC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-3-7-17-9-13(16-4-2)10-5-6-12(15)11(14)8-10/h5-6,8,13,16H,3-4,7,9H2,1-2H3
InChIKeyZLNVLGOVVPHNIM-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine
CID 79575550
1-(3-bromo-4-fluorophenyl)-N-ethyl-2-propoxyethanamine
CID 82810035
1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 79575549
1-(2-chloro-5-fluorophenyl)-N-ethyl-2-propoxyethanamine
CID 105394830
1-(4-bromo-3-chlorophenyl)-2-ethoxy-N-ethylethanamine
CID 105007854
4-[1-(ethylamino)-2-propoxyethyl]-N,N-dimethylaniline
CID 105165499
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
1-(3-chloro-4-fluorophenyl)-N-ethyl-2-(5-ethylthiophen-2-yl)ethanamine
CID 63418184
N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine
CID 105008662
1-(3-chloro-4-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 115608743
1-(3,4-difluorophenyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 79574237
2-(3-chloro-4-fluorophenyl)-N-ethylhexan-3-amine
CID 83051112

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine (CID 79575664) is 1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine is CCCOCC(NCC)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine?
The InChIKey is ZLNVLGOVVPHNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-3-7-17-9-13(16-4-2)10-5-6-12(15)11(14)8-10/h5-6,8,13,16H,3-4,7,9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine?
1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine has a molecular weight of 259.75 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine is sourced from PubChem (CID 79575664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).