N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine

C13H14BrF3N2O — CID 155482660

IUPACN-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine
SMILES[H]/N=C(/c1cc(Br)ccc1NC1CCCCO1)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O/c14-8-4-5-10(19-11-3-1-2-6-20-11)9(7-8)12(18)13(15,16)17/h4-5,7,11,18-19H,1-3,6H2/b18-12-
InChIKeyMYHBPFKIMPLVNO-PDGQHHTCSA-N
MW351.17 g/mol
LogP4.32
Rot. Bonds3

About N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine

N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine (PubChem CID 155482660) has the molecular formula C13H14BrF3N2O and a molecular weight of 351.17 g/mol. Its IUPAC name is N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine.

Molecular Properties

Compound NameN-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine
PubChem CID155482660
Molecular FormulaC13H14BrF3N2O
Molecular Weight351.17 g/mol
Exact Mass350.02
IUPAC NameN-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine
SMILES[H]/N=C(/c1cc(Br)ccc1NC1CCCCO1)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O/c14-8-4-5-10(19-11-3-1-2-6-20-11)9(7-8)12(18)13(15,16)17/h4-5,7,11,18-19H,1-3,6H2/b18-12-
InChIKeyMYHBPFKIMPLVNO-PDGQHHTCSA-N
XLogP4.32
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine?
The IUPAC name of N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine (CID 155482660) is N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine.
What is the SMILES notation for N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine?
The canonical SMILES for N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine is [H]/N=C(/c1cc(Br)ccc1NC1CCCCO1)C(F)(F)F.
What is the InChIKey of N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine?
The InChIKey is MYHBPFKIMPLVNO-PDGQHHTCSA-N. The full InChI is InChI=1S/C13H14BrF3N2O/c14-8-4-5-10(19-11-3-1-2-6-20-11)9(7-8)12(18)13(15,16)17/h4-5,7,11,18-19H,1-3,6H2/b18-12-.
What are the key properties of N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine?
N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine has a molecular weight of 351.17 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine is sourced from PubChem (CID 155482660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).