N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine

C13H20F3NS — CID 155004047

IUPACN-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine
SMILESCC(C)(C)SNC(CC(F)(F)F)C1=CCCC=C1
InChIInChI=1S/C13H20F3NS/c1-12(2,3)18-17-11(9-13(14,15)16)10-7-5-4-6-8-10/h5,7-8,11,17H,4,6,9H2,1-3H3
InChIKeyKWIFESOGQNLUNH-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.62
Rot. Bonds4

About N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine

N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine (PubChem CID 155004047) has the molecular formula C13H20F3NS and a molecular weight of 279.37 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine
PubChem CID155004047
Molecular FormulaC13H20F3NS
Molecular Weight279.37 g/mol
Exact Mass279.13
IUPAC NameN-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine
SMILESCC(C)(C)SNC(CC(F)(F)F)C1=CCCC=C1
InChIInChI=1S/C13H20F3NS/c1-12(2,3)18-17-11(9-13(14,15)16)10-7-5-4-6-8-10/h5,7-8,11,17H,4,6,9H2,1-3H3
InChIKeyKWIFESOGQNLUNH-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine (CID 155004047) is N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine is CC(C)(C)SNC(CC(F)(F)F)C1=CCCC=C1.
What is the InChIKey of N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine?
The InChIKey is KWIFESOGQNLUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NS/c1-12(2,3)18-17-11(9-13(14,15)16)10-7-5-4-6-8-10/h5,7-8,11,17H,4,6,9H2,1-3H3.
What are the key properties of N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine?
N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine has a molecular weight of 279.37 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 155004047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).