N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine

C13H17F3N2S — CID 62578799

IUPACN-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine
SMILESFC(F)(F)c1ccc(SCCCCNC2CC2)nc1
InChIInChI=1S/C13H17F3N2S/c14-13(15,16)10-3-6-12(18-9-10)19-8-2-1-7-17-11-4-5-11/h3,6,9,11,17H,1-2,4-5,7-8H2
InChIKeyKBDBMCGJDVNVOP-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.72
Rot. Bonds7

About N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine

N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine (PubChem CID 62578799) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine
PubChem CID62578799
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC NameN-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine
SMILESFC(F)(F)c1ccc(SCCCCNC2CC2)nc1
InChIInChI=1S/C13H17F3N2S/c14-13(15,16)10-3-6-12(18-9-10)19-8-2-1-7-17-11-4-5-11/h3,6,9,11,17H,1-2,4-5,7-8H2
InChIKeyKBDBMCGJDVNVOP-UHFFFAOYSA-N
XLogP3.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine?
The IUPAC name of N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine (CID 62578799) is N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine.
What is the SMILES notation for N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine?
The canonical SMILES for N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine is FC(F)(F)c1ccc(SCCCCNC2CC2)nc1.
What is the InChIKey of N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine?
The InChIKey is KBDBMCGJDVNVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c14-13(15,16)10-3-6-12(18-9-10)19-8-2-1-7-17-11-4-5-11/h3,6,9,11,17H,1-2,4-5,7-8H2.
What are the key properties of N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine?
N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine has a molecular weight of 290.35 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]cyclopropanamine is sourced from PubChem (CID 62578799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).