2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine

C13H16F3N — CID 115690076

IUPAC2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESFc1cc(CNCCC2CCC2)cc(F)c1F
InChIInChI=1S/C13H16F3N/c14-11-6-10(7-12(15)13(11)16)8-17-5-4-9-2-1-3-9/h6-7,9,17H,1-5,8H2
InChIKeyKQWVATGEFZDEKM-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.38
Rot. Bonds5

About 2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine

2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 115690076) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID115690076
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESFc1cc(CNCCC2CCC2)cc(F)c1F
InChIInChI=1S/C13H16F3N/c14-11-6-10(7-12(15)13(11)16)8-17-5-4-9-2-1-3-9/h6-7,9,17H,1-5,8H2
InChIKeyKQWVATGEFZDEKM-UHFFFAOYSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of 2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine (CID 115690076) is 2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine is Fc1cc(CNCCC2CCC2)cc(F)c1F.
What is the InChIKey of 2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is KQWVATGEFZDEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c14-11-6-10(7-12(15)13(11)16)8-17-5-4-9-2-1-3-9/h6-7,9,17H,1-5,8H2.
What are the key properties of 2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 243.27 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 115690076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).