N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

C17H18Cl2FNOS — CID 22327662

IUPACN-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCCSc2cc(Cl)ccc2Cl)cc1F
InChIInChI=1S/C17H18Cl2FNOS/c1-11(12-3-6-16(22-2)15(20)9-12)21-7-8-23-17-10-13(18)4-5-14(17)19/h3-6,9-11,21H,7-8H2,1-2H3
InChIKeySEOGSDPKYUUFNU-UHFFFAOYSA-N
MW374.31 g/mol
LogP5.58
Rot. Bonds7

About N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 22327662) has the molecular formula C17H18Cl2FNOS and a molecular weight of 374.31 g/mol. Its IUPAC name is N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID22327662
Molecular FormulaC17H18Cl2FNOS
Molecular Weight374.31 g/mol
Exact Mass373.05
IUPAC NameN-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCCSc2cc(Cl)ccc2Cl)cc1F
InChIInChI=1S/C17H18Cl2FNOS/c1-11(12-3-6-16(22-2)15(20)9-12)21-7-8-23-17-10-13(18)4-5-14(17)19/h3-6,9-11,21H,7-8H2,1-2H3
InChIKeySEOGSDPKYUUFNU-UHFFFAOYSA-N
XLogP5.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 55.58
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

1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976045
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60697208
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721453
N-[(4-chloro-2-methylphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 104853881
N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 66159340
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
CID 55026719
(2S)-1-(2,4-dichlorophenoxy)-3-[[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 31580914
2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 115575005
N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide
CID 43208198
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-7-methyloctan-1-amine
CID 43100590

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 22327662) is N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is COc1ccc(C(C)NCCSc2cc(Cl)ccc2Cl)cc1F.
What is the InChIKey of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is SEOGSDPKYUUFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FNOS/c1-11(12-3-6-16(22-2)15(20)9-12)21-7-8-23-17-10-13(18)4-5-14(17)19/h3-6,9-11,21H,7-8H2,1-2H3.
What are the key properties of N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 374.31 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 22327662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).