3-(2,3,6-trifluorophenyl)azetidin-3-amine

C9H9F3N2 — CID 166608665

IUPAC3-(2,3,6-trifluorophenyl)azetidin-3-amine
SMILESNC1(c2c(F)ccc(F)c2F)CNC1
InChIInChI=1S/C9H9F3N2/c10-5-1-2-6(11)8(12)7(5)9(13)3-14-4-9/h1-2,14H,3-4,13H2
InChIKeyVMSRLHYOXFETGP-UHFFFAOYSA-N
MW202.18 g/mol
LogP0.86
Rot. Bonds1

About 3-(2,3,6-trifluorophenyl)azetidin-3-amine

3-(2,3,6-trifluorophenyl)azetidin-3-amine (PubChem CID 166608665) has the molecular formula C9H9F3N2 and a molecular weight of 202.18 g/mol. Its IUPAC name is 3-(2,3,6-trifluorophenyl)azetidin-3-amine.

Molecular Properties

Compound Name3-(2,3,6-trifluorophenyl)azetidin-3-amine
PubChem CID166608665
Molecular FormulaC9H9F3N2
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name3-(2,3,6-trifluorophenyl)azetidin-3-amine
SMILESNC1(c2c(F)ccc(F)c2F)CNC1
InChIInChI=1S/C9H9F3N2/c10-5-1-2-6(11)8(12)7(5)9(13)3-14-4-9/h1-2,14H,3-4,13H2
InChIKeyVMSRLHYOXFETGP-UHFFFAOYSA-N
XLogP0.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,6-trifluorophenyl)azetidin-3-amine?
The IUPAC name of 3-(2,3,6-trifluorophenyl)azetidin-3-amine (CID 166608665) is 3-(2,3,6-trifluorophenyl)azetidin-3-amine.
What is the SMILES notation for 3-(2,3,6-trifluorophenyl)azetidin-3-amine?
The canonical SMILES for 3-(2,3,6-trifluorophenyl)azetidin-3-amine is NC1(c2c(F)ccc(F)c2F)CNC1.
What is the InChIKey of 3-(2,3,6-trifluorophenyl)azetidin-3-amine?
The InChIKey is VMSRLHYOXFETGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2/c10-5-1-2-6(11)8(12)7(5)9(13)3-14-4-9/h1-2,14H,3-4,13H2.
What are the key properties of 3-(2,3,6-trifluorophenyl)azetidin-3-amine?
3-(2,3,6-trifluorophenyl)azetidin-3-amine has a molecular weight of 202.18 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,6-trifluorophenyl)azetidin-3-amine is sourced from PubChem (CID 166608665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).