4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline

C12H14BrF3N2 — CID 150320919

IUPAC4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(Br)cc1N1CCCCC1
InChIInChI=1S/C12H14BrF3N2/c13-9-7-11(18-4-2-1-3-5-18)10(17)6-8(9)12(14,15)16/h6-7H,1-5,17H2
InChIKeyGNPPLSPNVTVYBM-UHFFFAOYSA-N
MW323.16 g/mol
LogP4.04
Rot. Bonds1

About 4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline

4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline (PubChem CID 150320919) has the molecular formula C12H14BrF3N2 and a molecular weight of 323.16 g/mol. Its IUPAC name is 4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline
PubChem CID150320919
Molecular FormulaC12H14BrF3N2
Molecular Weight323.16 g/mol
Exact Mass322.03
IUPAC Name4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(Br)cc1N1CCCCC1
InChIInChI=1S/C12H14BrF3N2/c13-9-7-11(18-4-2-1-3-5-18)10(17)6-8(9)12(14,15)16/h6-7H,1-5,17H2
InChIKeyGNPPLSPNVTVYBM-UHFFFAOYSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline (CID 150320919) is 4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)c(Br)cc1N1CCCCC1.
What is the InChIKey of 4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline?
The InChIKey is GNPPLSPNVTVYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2/c13-9-7-11(18-4-2-1-3-5-18)10(17)6-8(9)12(14,15)16/h6-7H,1-5,17H2.
What are the key properties of 4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline?
4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline has a molecular weight of 323.16 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-piperidin-1-yl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 150320919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).