N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine

C13H15BrF3NO — CID 65081576

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine
SMILESFC(F)(F)c1cc(NC2CCCOCC2)ccc1Br
InChIInChI=1S/C13H15BrF3NO/c14-12-4-3-10(8-11(12)13(15,16)17)18-9-2-1-6-19-7-5-9/h3-4,8-9,18H,1-2,5-7H2
InChIKeyWYTNAYDREDRHNP-UHFFFAOYSA-N
MW338.17 g/mol
LogP4.45
Rot. Bonds2

About N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine

N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine (PubChem CID 65081576) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine
PubChem CID65081576
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine
SMILESFC(F)(F)c1cc(NC2CCCOCC2)ccc1Br
InChIInChI=1S/C13H15BrF3NO/c14-12-4-3-10(8-11(12)13(15,16)17)18-9-2-1-6-19-7-5-9/h3-4,8-9,18H,1-2,5-7H2
InChIKeyWYTNAYDREDRHNP-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine (CID 65081576) is N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine is FC(F)(F)c1cc(NC2CCCOCC2)ccc1Br.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine?
The InChIKey is WYTNAYDREDRHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c14-12-4-3-10(8-11(12)13(15,16)17)18-9-2-1-6-19-7-5-9/h3-4,8-9,18H,1-2,5-7H2.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine?
N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine has a molecular weight of 338.17 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine is sourced from PubChem (CID 65081576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).