N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine

C17H19ClFNOS — CID 21451995

IUPACN-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine
SMILESFc1ccc(SCCCNCCOc2ccccc2Cl)cc1
InChIInChI=1S/C17H19ClFNOS/c18-16-4-1-2-5-17(16)21-12-11-20-10-3-13-22-15-8-6-14(19)7-9-15/h1-2,4-9,20H,3,10-13H2
InChIKeyMBFHWTOMOLSUQK-UHFFFAOYSA-N
MW339.86 g/mol
LogP4.63
Rot. Bonds9

About N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine

N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine (PubChem CID 21451995) has the molecular formula C17H19ClFNOS and a molecular weight of 339.86 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine
PubChem CID21451995
Molecular FormulaC17H19ClFNOS
Molecular Weight339.86 g/mol
Exact Mass339.09
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine
SMILESFc1ccc(SCCCNCCOc2ccccc2Cl)cc1
InChIInChI=1S/C17H19ClFNOS/c18-16-4-1-2-5-17(16)21-12-11-20-10-3-13-22-15-8-6-14(19)7-9-15/h1-2,4-9,20H,3,10-13H2
InChIKeyMBFHWTOMOLSUQK-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.63
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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Related Compounds

[2-(4-Chloro-phenoxy)-ethyl]-(3-phenylsulfanyl-propyl)-amine
CID 10615787
[2-(2-Chloro-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10780942
[2-(4-Chloro-phenylsulfanyl)-ethyl]-(3-phenoxy-propyl)-amine
CID 10782049
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propan-1-amine
CID 144096985
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-2-(2-methylsulfonylphenyl)ethanamine
CID 144096995
N-{2-[(4-chlorophenyl)thio]ethyl}-2-(2,4-dichlorophenoxy)acetamide
CID 2278923
2-(4-chlorophenoxy)-N-[2-(phenylthio)ethyl]acetamide
CID 2283889
1-(2-Chlorophenoxy)-3-(2-phenylsulfanylethylamino)propan-2-ol;oxalic acid
CID 12439384
1-[2-(4-Chlorophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol
CID 12439390
2-(benzenesulfonyl)-N-[2-(2-chlorophenoxy)ethyl]-2-methylpropanamide
CID 155544182
N-{2-[2,6-dichloro-4-(2,2,2-trifluoroethylthio)-phenoxy]-ethyl}-N-(propyl)-amine
CID 13672176
N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenoxy)propan-1-amine
CID 21451999

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine (CID 21451995) is N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine is Fc1ccc(SCCCNCCOc2ccccc2Cl)cc1.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine?
The InChIKey is MBFHWTOMOLSUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNOS/c18-16-4-1-2-5-17(16)21-12-11-20-10-3-13-22-15-8-6-14(19)7-9-15/h1-2,4-9,20H,3,10-13H2.
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine?
N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine has a molecular weight of 339.86 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)sulfanylpropan-1-amine is sourced from PubChem (CID 21451995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).