N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine

C13H15BrF3NO — CID 162340810

IUPACN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine
SMILESFC(F)(F)c1ccc(Br)c(CNC2CCOCC2)c1
InChIInChI=1S/C13H15BrF3NO/c14-12-2-1-10(13(15,16)17)7-9(12)8-18-11-3-5-19-6-4-11/h1-2,7,11,18H,3-6,8H2
InChIKeySTFVYZCLOIYZLS-UHFFFAOYSA-N
MW338.17 g/mol
LogP3.74
Rot. Bonds3

About N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine

N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine (PubChem CID 162340810) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine
PubChem CID162340810
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine
SMILESFC(F)(F)c1ccc(Br)c(CNC2CCOCC2)c1
InChIInChI=1S/C13H15BrF3NO/c14-12-2-1-10(13(15,16)17)7-9(12)8-18-11-3-5-19-6-4-11/h1-2,7,11,18H,3-6,8H2
InChIKeySTFVYZCLOIYZLS-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine?
The IUPAC name of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine (CID 162340810) is N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine is FC(F)(F)c1ccc(Br)c(CNC2CCOCC2)c1.
What is the InChIKey of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine?
The InChIKey is STFVYZCLOIYZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c14-12-2-1-10(13(15,16)17)7-9(12)8-18-11-3-5-19-6-4-11/h1-2,7,11,18H,3-6,8H2.
What are the key properties of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine?
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine has a molecular weight of 338.17 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine is sourced from PubChem (CID 162340810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).