1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine

C13H17ClF3NOS — CID 116617169

IUPAC1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1c(Cl)cccc1OCCSC(F)(F)F
InChIInChI=1S/C13H17ClF3NOS/c1-2-9(18)8-10-11(14)4-3-5-12(10)19-6-7-20-13(15,16)17/h3-5,9H,2,6-8,18H2,1H3
InChIKeyUBQZJTSCYHRUFC-UHFFFAOYSA-N
MW327.80 g/mol
LogP4.25
Rot. Bonds7

About 1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine

1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine (PubChem CID 116617169) has the molecular formula C13H17ClF3NOS and a molecular weight of 327.80 g/mol. Its IUPAC name is 1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine
PubChem CID116617169
Molecular FormulaC13H17ClF3NOS
Molecular Weight327.80 g/mol
Exact Mass327.07
IUPAC Name1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1c(Cl)cccc1OCCSC(F)(F)F
InChIInChI=1S/C13H17ClF3NOS/c1-2-9(18)8-10-11(14)4-3-5-12(10)19-6-7-20-13(15,16)17/h3-5,9H,2,6-8,18H2,1H3
InChIKeyUBQZJTSCYHRUFC-UHFFFAOYSA-N
XLogP4.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 54.25
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-[2-chloro-6-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 114321969
1-(2-chloro-6-ethoxyphenyl)butan-2-amine
CID 114322005
1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
CID 114322152
1-[2-chloro-6-[(3-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 114321998
3-[2-(2-aminobutyl)-3-chlorophenoxy]-N-methylpropanamide
CID 114322156
1-[2-chloro-6-(2-fluorophenoxy)phenyl]butan-2-amine
CID 63817705
1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine
CID 113277161
1-[2-chloro-6-(cyclohexylmethoxy)phenyl]butan-2-amine
CID 114322036
1-[2-chloro-6-(3-chloro-4-fluorophenoxy)phenyl]butan-2-amine
CID 63879542
1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine
CID 114321854
1-[2-chloro-6-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]butan-2-amine
CID 114321984
1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 116616006

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine (CID 116617169) is 1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine is CCC(N)Cc1c(Cl)cccc1OCCSC(F)(F)F.
What is the InChIKey of 1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine?
The InChIKey is UBQZJTSCYHRUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NOS/c1-2-9(18)8-10-11(14)4-3-5-12(10)19-6-7-20-13(15,16)17/h3-5,9H,2,6-8,18H2,1H3.
What are the key properties of 1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine?
1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine has a molecular weight of 327.80 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine is sourced from PubChem (CID 116617169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).