(2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine

C11H12F3NO — CID 70310861

IUPAC(2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESNC1CCCO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C11H12F3NO/c12-7-5-9(14)8(13)4-6(7)11-10(15)2-1-3-16-11/h4-5,10-11H,1-3,15H2/t10?,11-/m1/s1
InChIKeyDBIMQFVGCKJZLE-RRKGBCIJSA-N
MW231.22 g/mol
LogP2.28
Rot. Bonds1

About (2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine

(2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine (PubChem CID 70310861) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is (2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine
PubChem CID70310861
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name(2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESNC1CCCO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C11H12F3NO/c12-7-5-9(14)8(13)4-6(7)11-10(15)2-1-3-16-11/h4-5,10-11H,1-3,15H2/t10?,11-/m1/s1
InChIKeyDBIMQFVGCKJZLE-RRKGBCIJSA-N
XLogP2.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.28
H-Bond Donors ≤ 51
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 (2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The IUPAC name of (2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine (CID 70310861) is (2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The canonical SMILES for (2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine is NC1CCCO[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The InChIKey is DBIMQFVGCKJZLE-RRKGBCIJSA-N. The full InChI is InChI=1S/C11H12F3NO/c12-7-5-9(14)8(13)4-6(7)11-10(15)2-1-3-16-11/h4-5,10-11H,1-3,15H2/t10?,11-/m1/s1.
What are the key properties of (2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine has a molecular weight of 231.22 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 70310861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).