2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine

C12H17F3N2S — CID 55092132

IUPAC2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine
SMILESCC(C)CNCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H17F3N2S/c1-9(2)7-16-5-6-18-11-4-3-10(8-17-11)12(13,14)15/h3-4,8-9,16H,5-7H2,1-2H3
InChIKeyLUYUJOZAQDHICI-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.44
Rot. Bonds6

About 2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine

2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine (PubChem CID 55092132) has the molecular formula C12H17F3N2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine
PubChem CID55092132
Molecular FormulaC12H17F3N2S
Molecular Weight278.34 g/mol
Exact Mass278.11
IUPAC Name2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine
SMILESCC(C)CNCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H17F3N2S/c1-9(2)7-16-5-6-18-11-4-3-10(8-17-11)12(13,14)15/h3-4,8-9,16H,5-7H2,1-2H3
InChIKeyLUYUJOZAQDHICI-UHFFFAOYSA-N
XLogP3.44
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.44
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-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
CID 62576697
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]ethanesulfonamide
CID 56785090
N'-(2-methylpropyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propane-1,3-diamine
CID 114908451
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal
CID 14347987
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexanamine
CID 62577316
N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-amine
CID 55091984
3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline
CID 62577310
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine
CID 62579002
2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol
CID 64806386
N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine
CID 62578481
2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanamide
CID 63035550
N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine
CID 62578799

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine (CID 55092132) is 2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine is CC(C)CNCCSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine?
The InChIKey is LUYUJOZAQDHICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2S/c1-9(2)7-16-5-6-18-11-4-3-10(8-17-11)12(13,14)15/h3-4,8-9,16H,5-7H2,1-2H3.
What are the key properties of 2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine?
2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine has a molecular weight of 278.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine is sourced from PubChem (CID 55092132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).