N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine

C15H24F2N2OS — CID 174801657

IUPACN-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine
SMILESCc1cc(C(C)NSC(C)(C)C)cnc1OCC(C)(F)F
InChIInChI=1S/C15H24F2N2OS/c1-10-7-12(11(2)19-21-14(3,4)5)8-18-13(10)20-9-15(6,16)17/h7-8,11,19H,9H2,1-6H3
InChIKeyPRNNPIPHVUNDNS-UHFFFAOYSA-N
MW318.43 g/mol
LogP4.52
Rot. Bonds6

About N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine

N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine (PubChem CID 174801657) has the molecular formula C15H24F2N2OS and a molecular weight of 318.43 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine
PubChem CID174801657
Molecular FormulaC15H24F2N2OS
Molecular Weight318.43 g/mol
Exact Mass318.16
IUPAC NameN-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine
SMILESCc1cc(C(C)NSC(C)(C)C)cnc1OCC(C)(F)F
InChIInChI=1S/C15H24F2N2OS/c1-10-7-12(11(2)19-21-14(3,4)5)8-18-13(10)20-9-15(6,16)17/h7-8,11,19H,9H2,1-6H3
InChIKeyPRNNPIPHVUNDNS-UHFFFAOYSA-N
XLogP4.52
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine?
The IUPAC name of N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine (CID 174801657) is N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine.
What is the SMILES notation for N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine?
The canonical SMILES for N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine is Cc1cc(C(C)NSC(C)(C)C)cnc1OCC(C)(F)F.
What is the InChIKey of N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine?
The InChIKey is PRNNPIPHVUNDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2OS/c1-10-7-12(11(2)19-21-14(3,4)5)8-18-13(10)20-9-15(6,16)17/h7-8,11,19H,9H2,1-6H3.
What are the key properties of N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine?
N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine has a molecular weight of 318.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-[6-(2,2-difluoropropoxy)-5-methyl-3-pyridinyl]ethanamine is sourced from PubChem (CID 174801657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).