3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline

C13H15BrF3NO2 — CID 107335837

IUPAC3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCC2CCOCC2)cc1Br
InChIInChI=1S/C13H15BrF3NO2/c14-11-7-10(1-2-12(11)20-13(15,16)17)18-8-9-3-5-19-6-4-9/h1-2,7,9,18H,3-6,8H2
InChIKeyRWDMLZIITDSENP-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.19
Rot. Bonds4

About 3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline

3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline (PubChem CID 107335837) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
PubChem CID107335837
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCC2CCOCC2)cc1Br
InChIInChI=1S/C13H15BrF3NO2/c14-11-7-10(1-2-12(11)20-13(15,16)17)18-8-9-3-5-19-6-4-9/h1-2,7,9,18H,3-6,8H2
InChIKeyRWDMLZIITDSENP-UHFFFAOYSA-N
XLogP4.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107336077
3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335909
3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335835
4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane
CID 102674570
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine
CID 107335872
3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107335961
4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192873
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
CID 107336219
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline (CID 107335837) is 3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCC2CCOCC2)cc1Br.
What is the InChIKey of 3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is RWDMLZIITDSENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c14-11-7-10(1-2-12(11)20-13(15,16)17)18-8-9-3-5-19-6-4-9/h1-2,7,9,18H,3-6,8H2.
What are the key properties of 3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline?
3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 354.17 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107335837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).