N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine

C12H17F3N2OS — CID 116615138

IUPACN-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCCSC(F)(F)F)cn1
InChIInChI=1S/C12H17F3N2OS/c1-9(2)16-7-10-3-4-11(8-17-10)18-5-6-19-12(13,14)15/h3-4,8-9,16H,5-7H2,1-2H3
InChIKeyUNJQNJBVWLRXRX-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.21
Rot. Bonds7

About N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine

N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine (PubChem CID 116615138) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine
PubChem CID116615138
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC NameN-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCCSC(F)(F)F)cn1
InChIInChI=1S/C12H17F3N2OS/c1-9(2)16-7-10-3-4-11(8-17-10)18-5-6-19-12(13,14)15/h3-4,8-9,16H,5-7H2,1-2H3
InChIKeyUNJQNJBVWLRXRX-UHFFFAOYSA-N
XLogP3.21
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614952
N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]propan-2-amine
CID 79781711
N-[[5-(3,3-dimethylbutoxy)-2-pyridinyl]methyl]propan-2-amine
CID 79784006
[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methanol
CID 116616379
2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine
CID 116616479
N-[[5-(2,2-difluoroethoxy)-2-pyridinyl]methyl]propan-2-amine
CID 79782331
N-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]methyl]propan-2-amine
CID 79782097
N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614941
N-[[5-(1-methoxypropan-2-yloxy)-2-pyridinyl]methyl]propan-2-amine
CID 79781881
N-[[5-(2-methylpentoxy)-2-pyridinyl]methyl]propan-2-amine
CID 79781493
N-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]propan-2-amine
CID 79782732
butyl 2-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]acetate
CID 79782868

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine (CID 116615138) is N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine is CC(C)NCc1ccc(OCCSC(F)(F)F)cn1.
What is the InChIKey of N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine?
The InChIKey is UNJQNJBVWLRXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-9(2)16-7-10-3-4-11(8-17-10)18-5-6-19-12(13,14)15/h3-4,8-9,16H,5-7H2,1-2H3.
What are the key properties of N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine?
N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine has a molecular weight of 294.34 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 116615138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).