N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine

C13H16ClF3N2OS — CID 63099528

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine
SMILESFC(F)(F)c1cnc(SCCNC2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H16ClF3N2OS/c14-11-7-9(13(15,16)17)8-19-12(11)21-6-3-18-10-1-4-20-5-2-10/h7-8,10,18H,1-6H2
InChIKeyBAZSFBXQOFJRBI-UHFFFAOYSA-N
MW340.80 g/mol
LogP3.61
Rot. Bonds5

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine (PubChem CID 63099528) has the molecular formula C13H16ClF3N2OS and a molecular weight of 340.80 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine
PubChem CID63099528
Molecular FormulaC13H16ClF3N2OS
Molecular Weight340.80 g/mol
Exact Mass340.06
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine
SMILESFC(F)(F)c1cnc(SCCNC2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H16ClF3N2OS/c14-11-7-9(13(15,16)17)8-19-12(11)21-6-3-18-10-1-4-20-5-2-10/h7-8,10,18H,1-6H2
InChIKeyBAZSFBXQOFJRBI-UHFFFAOYSA-N
XLogP3.61
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine (CID 63099528) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine is FC(F)(F)c1cnc(SCCNC2CCOCC2)c(Cl)c1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine?
The InChIKey is BAZSFBXQOFJRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2OS/c14-11-7-9(13(15,16)17)8-19-12(11)21-6-3-18-10-1-4-20-5-2-10/h7-8,10,18H,1-6H2.
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine has a molecular weight of 340.80 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]oxan-4-amine is sourced from PubChem (CID 63099528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).