N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C13H14F3NO — CID 80602479

IUPACN-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESFc1cc(CNC2CC3CCC2O3)cc(F)c1F
InChIInChI=1S/C13H14F3NO/c14-9-3-7(4-10(15)13(9)16)6-17-11-5-8-1-2-12(11)18-8/h3-4,8,11-12,17H,1-2,5-6H2
InChIKeyFHNNTVLSVJTESJ-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.51
Rot. Bonds3

About N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80602479) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80602479
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC NameN-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESFc1cc(CNC2CC3CCC2O3)cc(F)c1F
InChIInChI=1S/C13H14F3NO/c14-9-3-7(4-10(15)13(9)16)6-17-11-5-8-1-2-12(11)18-8/h3-4,8,11-12,17H,1-2,5-6H2
InChIKeyFHNNTVLSVJTESJ-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80602479) is N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is Fc1cc(CNC2CC3CCC2O3)cc(F)c1F.
What is the InChIKey of N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is FHNNTVLSVJTESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-9-3-7(4-10(15)13(9)16)6-17-11-5-8-1-2-12(11)18-8/h3-4,8,11-12,17H,1-2,5-6H2.
What are the key properties of N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 257.25 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80602479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).