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

C12H13BrF3NO — CID 59272914

IUPACN-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine
SMILESFC(F)(F)c1cc(Br)ccc1NC1CCOCC1
InChIInChI=1S/C12H13BrF3NO/c13-8-1-2-11(10(7-8)12(14,15)16)17-9-3-5-18-6-4-9/h1-2,7,9,17H,3-6H2
InChIKeyBJOPFEPSTFSUFJ-UHFFFAOYSA-N
MW324.14 g/mol
LogP4.06
Rot. Bonds2

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

N-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine (PubChem CID 59272914) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine
PubChem CID59272914
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC NameN-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine
SMILESFC(F)(F)c1cc(Br)ccc1NC1CCOCC1
InChIInChI=1S/C12H13BrF3NO/c13-8-1-2-11(10(7-8)12(14,15)16)17-9-3-5-18-6-4-9/h1-2,7,9,17H,3-6H2
InChIKeyBJOPFEPSTFSUFJ-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine?
The IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine (CID 59272914) is N-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine?
The canonical SMILES for N-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine is FC(F)(F)c1cc(Br)ccc1NC1CCOCC1.
What is the InChIKey of N-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine?
The InChIKey is BJOPFEPSTFSUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c13-8-1-2-11(10(7-8)12(14,15)16)17-9-3-5-18-6-4-9/h1-2,7,9,17H,3-6H2.
What are the key properties of N-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine?
N-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine has a molecular weight of 324.14 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethyl)phenyl]oxan-4-amine is sourced from PubChem (CID 59272914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).