N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine

C13H17ClF3NOS — CID 116615190

IUPACN-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(Cl)c1OCCSC(F)(F)F
InChIInChI=1S/C13H17ClF3NOS/c1-9(2)18-8-10-4-3-5-11(14)12(10)19-6-7-20-13(15,16)17/h3-5,9,18H,6-8H2,1-2H3
InChIKeyLRHBETKAVYKHLP-UHFFFAOYSA-N
MW327.80 g/mol
LogP4.47
Rot. Bonds7

About N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine

N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine (PubChem CID 116615190) has the molecular formula C13H17ClF3NOS and a molecular weight of 327.80 g/mol. Its IUPAC name is N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
PubChem CID116615190
Molecular FormulaC13H17ClF3NOS
Molecular Weight327.80 g/mol
Exact Mass327.07
IUPAC NameN-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(Cl)c1OCCSC(F)(F)F
InChIInChI=1S/C13H17ClF3NOS/c1-9(2)18-8-10-4-3-5-11(14)12(10)19-6-7-20-13(15,16)17/h3-5,9,18H,6-8H2,1-2H3
InChIKeyLRHBETKAVYKHLP-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 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 ≤ 54.47
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

N-[[3-chloro-2-(2-propan-2-yloxyethoxy)phenyl]methyl]propan-2-amine
CID 112610346
6-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702816
N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 115954574
N-[[3-chloro-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 115954535
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 116615096
N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614952
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615095
N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614941
N-[[2-[(2-chlorophenyl)methoxy]-3-methylphenyl]methyl]propan-2-amine
CID 115954081
N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 112610339
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine
CID 116617144

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine (CID 116615190) is N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(Cl)c1OCCSC(F)(F)F.
What is the InChIKey of N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
The InChIKey is LRHBETKAVYKHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NOS/c1-9(2)18-8-10-4-3-5-11(14)12(10)19-6-7-20-13(15,16)17/h3-5,9,18H,6-8H2,1-2H3.
What are the key properties of N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine has a molecular weight of 327.80 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 116615190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).