N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine

C17H22F3N — CID 115516225

IUPACN-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine
SMILESFC(F)(F)CCCNC1C2CCC1Cc1ccccc1C2
InChIInChI=1S/C17H22F3N/c18-17(19,20)8-3-9-21-16-14-6-7-15(16)11-13-5-2-1-4-12(13)10-14/h1-2,4-5,14-16,21H,3,6-11H2
InChIKeyXEFSMUJNHSRQOK-UHFFFAOYSA-N
MW297.36 g/mol
LogP4.11
Rot. Bonds4

About N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine

N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine (PubChem CID 115516225) has the molecular formula C17H22F3N and a molecular weight of 297.36 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine
PubChem CID115516225
Molecular FormulaC17H22F3N
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC NameN-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine
SMILESFC(F)(F)CCCNC1C2CCC1Cc1ccccc1C2
InChIInChI=1S/C17H22F3N/c18-17(19,20)8-3-9-21-16-14-6-7-15(16)11-13-5-2-1-4-12(13)10-14/h1-2,4-5,14-16,21H,3,6-11H2
InChIKeyXEFSMUJNHSRQOK-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine?
The IUPAC name of N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine (CID 115516225) is N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine?
The canonical SMILES for N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine is FC(F)(F)CCCNC1C2CCC1Cc1ccccc1C2.
What is the InChIKey of N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine?
The InChIKey is XEFSMUJNHSRQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N/c18-17(19,20)8-3-9-21-16-14-6-7-15(16)11-13-5-2-1-4-12(13)10-14/h1-2,4-5,14-16,21H,3,6-11H2.
What are the key properties of N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine?
N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine has a molecular weight of 297.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine is sourced from PubChem (CID 115516225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).