N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine

C14H16F3NO — CID 79367983

IUPACN-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine
SMILESFc1cc(C2OCCC2CNC2CC2)cc(F)c1F
InChIInChI=1S/C14H16F3NO/c15-11-5-9(6-12(16)13(11)17)14-8(3-4-19-14)7-18-10-1-2-10/h5-6,8,10,14,18H,1-4,7H2
InChIKeyDKLQTKLUDHQXQG-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.93
Rot. Bonds4

About N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine

N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine (PubChem CID 79367983) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine
PubChem CID79367983
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC NameN-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine
SMILESFc1cc(C2OCCC2CNC2CC2)cc(F)c1F
InChIInChI=1S/C14H16F3NO/c15-11-5-9(6-12(16)13(11)17)14-8(3-4-19-14)7-18-10-1-2-10/h5-6,8,10,14,18H,1-4,7H2
InChIKeyDKLQTKLUDHQXQG-UHFFFAOYSA-N
XLogP2.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.93
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-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine (CID 79367983) is N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine is Fc1cc(C2OCCC2CNC2CC2)cc(F)c1F.
What is the InChIKey of N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine?
The InChIKey is DKLQTKLUDHQXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c15-11-5-9(6-12(16)13(11)17)14-8(3-4-19-14)7-18-10-1-2-10/h5-6,8,10,14,18H,1-4,7H2.
What are the key properties of N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine?
N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine has a molecular weight of 271.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4,5-trifluorophenyl)oxolan-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 79367983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).