N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine

C9H15F3N2 — CID 116680019

IUPACN-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine
SMILESCC(CNCCC(F)(F)F)=C1CNC1
InChIInChI=1S/C9H15F3N2/c1-7(8-5-14-6-8)4-13-3-2-9(10,11)12/h13-14H,2-6H2,1H3
InChIKeyKWSIFFOCJBGROY-UHFFFAOYSA-N
MW208.23 g/mol
LogP1.45
Rot. Bonds4

About N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine

N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 116680019) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine
PubChem CID116680019
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC NameN-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine
SMILESCC(CNCCC(F)(F)F)=C1CNC1
InChIInChI=1S/C9H15F3N2/c1-7(8-5-14-6-8)4-13-3-2-9(10,11)12/h13-14H,2-6H2,1H3
InChIKeyKWSIFFOCJBGROY-UHFFFAOYSA-N
XLogP1.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine (CID 116680019) is N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine is CC(CNCCC(F)(F)F)=C1CNC1.
What is the InChIKey of N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is KWSIFFOCJBGROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-7(8-5-14-6-8)4-13-3-2-9(10,11)12/h13-14H,2-6H2,1H3.
What are the key properties of N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine?
N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 208.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-3-ylidene)propyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 116680019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).