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

C14H20F3N3 — CID 115486583

IUPACN-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFC(F)(F)CCCCNc1ncnc2c1CCCCC2
InChIInChI=1S/C14H20F3N3/c15-14(16,17)8-4-5-9-18-13-11-6-2-1-3-7-12(11)19-10-20-13/h10H,1-9H2,(H,18,19,20)
InChIKeySDDATHKRUPIXCO-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.89
Rot. Bonds5

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

N-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 115486583) has the molecular formula C14H20F3N3 and a molecular weight of 287.33 g/mol. Its IUPAC name is N-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID115486583
Molecular FormulaC14H20F3N3
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC NameN-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFC(F)(F)CCCCNc1ncnc2c1CCCCC2
InChIInChI=1S/C14H20F3N3/c15-14(16,17)8-4-5-9-18-13-11-6-2-1-3-7-12(11)19-10-20-13/h10H,1-9H2,(H,18,19,20)
InChIKeySDDATHKRUPIXCO-UHFFFAOYSA-N
XLogP3.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.89
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-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 115486583) is N-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is FC(F)(F)CCCCNc1ncnc2c1CCCCC2.
What is the InChIKey of N-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is SDDATHKRUPIXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3/c15-14(16,17)8-4-5-9-18-13-11-6-2-1-3-7-12(11)19-10-20-13/h10H,1-9H2,(H,18,19,20).
What are the key properties of N-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 287.33 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 115486583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).