N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine

C13H17F3N2O — CID 82791835

IUPACN-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine
SMILESFC(F)(F)CCCOc1ccnc(CNC2CC2)c1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)5-1-7-19-12-4-6-17-11(8-12)9-18-10-2-3-10/h4,6,8,10,18H,1-3,5,7,9H2
InChIKeyAXBXPCJLAJRCBZ-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.05
Rot. Bonds7

About N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine

N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine (PubChem CID 82791835) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine
PubChem CID82791835
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC NameN-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine
SMILESFC(F)(F)CCCOc1ccnc(CNC2CC2)c1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)5-1-7-19-12-4-6-17-11(8-12)9-18-10-2-3-10/h4,6,8,10,18H,1-3,5,7,9H2
InChIKeyAXBXPCJLAJRCBZ-UHFFFAOYSA-N
XLogP3.05
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.05
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-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine (CID 82791835) is N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine is FC(F)(F)CCCOc1ccnc(CNC2CC2)c1.
What is the InChIKey of N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine?
The InChIKey is AXBXPCJLAJRCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-13(15,16)5-1-7-19-12-4-6-17-11(8-12)9-18-10-2-3-10/h4,6,8,10,18H,1-3,5,7,9H2.
What are the key properties of N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine?
N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine has a molecular weight of 274.29 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]cyclopropanamine is sourced from PubChem (CID 82791835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).