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

C13H16BrF3N2O — CID 107335909

IUPAC3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCC2CCCNC2)cc1Br
InChIInChI=1S/C13H16BrF3N2O/c14-11-6-10(3-4-12(11)20-13(15,16)17)19-8-9-2-1-5-18-7-9/h3-4,6,9,18-19H,1-2,5,7-8H2
InChIKeyDBAYJAPMYJYRTE-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.76
Rot. Bonds4

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

3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline (PubChem CID 107335909) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is 3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline
PubChem CID107335909
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCC2CCCNC2)cc1Br
InChIInChI=1S/C13H16BrF3N2O/c14-11-6-10(3-4-12(11)20-13(15,16)17)19-8-9-2-1-5-18-7-9/h3-4,6,9,18-19H,1-2,5,7-8H2
InChIKeyDBAYJAPMYJYRTE-UHFFFAOYSA-N
XLogP3.76
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 107335985
3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335837
3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335835
3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107336077
3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine
CID 102714818
4-methoxy-N-(piperidin-3-ylmethyl)-3-propan-2-ylaniline
CID 115209479
4-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020016
3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline
CID 80553653
N-(piperidin-3-ylmethyl)-3,4-dipropoxyaniline
CID 83961573
4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one
CID 107336161
3-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020017
4-methoxy-N-(piperidin-3-ylmethyl)aniline
CID 79018605

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline (CID 107335909) is 3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCC2CCCNC2)cc1Br.
What is the InChIKey of 3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is DBAYJAPMYJYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c14-11-6-10(3-4-12(11)20-13(15,16)17)19-8-9-2-1-5-18-7-9/h3-4,6,9,18-19H,1-2,5,7-8H2.
What are the key properties of 3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline?
3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 353.18 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107335909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).