[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine

C11H13ClF3NO2S — CID 116615218

IUPAC[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
SMILESCOc1cc(Cl)cc(CN)c1OCCSC(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-17-9-5-8(12)4-7(6-16)10(9)18-2-3-19-11(13,14)15/h4-5H,2-3,6,16H2,1H3
InChIKeyPAOAUFFWZBXOHH-UHFFFAOYSA-N
MW315.74 g/mol
LogP3.44
Rot. Bonds6

About [5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine

[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine (PubChem CID 116615218) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is [5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
PubChem CID116615218
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC Name[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
SMILESCOc1cc(Cl)cc(CN)c1OCCSC(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-17-9-5-8(12)4-7(6-16)10(9)18-2-3-19-11(13,14)15/h4-5H,2-3,6,16H2,1H3
InChIKeyPAOAUFFWZBXOHH-UHFFFAOYSA-N
XLogP3.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-2-hexoxy-3-methoxyphenyl)methanamine
CID 104664304
4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 104664012
2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 104666826
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
CID 104664287
3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616040
(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine
CID 104664143
[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine
CID 104664190
[5-chloro-3-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methanamine
CID 104664167
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187
5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 104666332
N-[[5-chloro-2-(3-fluoropropoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 104665060
[3-fluoro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615174

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine?
The IUPAC name of [5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine (CID 116615218) is [5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine.
What is the SMILES notation for [5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine?
The canonical SMILES for [5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine is COc1cc(Cl)cc(CN)c1OCCSC(F)(F)F.
What is the InChIKey of [5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine?
The InChIKey is PAOAUFFWZBXOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-17-9-5-8(12)4-7(6-16)10(9)18-2-3-19-11(13,14)15/h4-5H,2-3,6,16H2,1H3.
What are the key properties of [5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine?
[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine has a molecular weight of 315.74 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine is sourced from PubChem (CID 116615218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).