N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C12H16F3N3S — CID 103827486

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFC(F)(F)SCCNc1ncnc2c1CCCCC2
InChIInChI=1S/C12H16F3N3S/c13-12(14,15)19-7-6-16-11-9-4-2-1-3-5-10(9)17-8-18-11/h8H,1-7H2,(H,16,17,18)
InChIKeyCEMJKGXJKICOQC-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.41
Rot. Bonds4

About N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 103827486) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID103827486
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFC(F)(F)SCCNc1ncnc2c1CCCCC2
InChIInChI=1S/C12H16F3N3S/c13-12(14,15)19-7-6-16-11-9-4-2-1-3-5-10(9)17-8-18-11/h8H,1-7H2,(H,16,17,18)
InChIKeyCEMJKGXJKICOQC-UHFFFAOYSA-N
XLogP3.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.41
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-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 103827486) is N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is FC(F)(F)SCCNc1ncnc2c1CCCCC2.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is CEMJKGXJKICOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c13-12(14,15)19-7-6-16-11-9-4-2-1-3-5-10(9)17-8-18-11/h8H,1-7H2,(H,16,17,18).
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 291.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 103827486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).