N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine

C13H14BrCl2F3N2 — CID 107787989

IUPACN-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESFC(F)(F)CN1CCC(Nc2ccc(Br)c(Cl)c2Cl)CC1
InChIInChI=1S/C13H14BrCl2F3N2/c14-9-1-2-10(12(16)11(9)15)20-8-3-5-21(6-4-8)7-13(17,18)19/h1-2,8,20H,3-7H2
InChIKeyAMSBGSOZYKHWOL-UHFFFAOYSA-N
MW406.07 g/mol
LogP5.19
Rot. Bonds3

About N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine

N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 107787989) has the molecular formula C13H14BrCl2F3N2 and a molecular weight of 406.07 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID107787989
Molecular FormulaC13H14BrCl2F3N2
Molecular Weight406.07 g/mol
Exact Mass403.97
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESFC(F)(F)CN1CCC(Nc2ccc(Br)c(Cl)c2Cl)CC1
InChIInChI=1S/C13H14BrCl2F3N2/c14-9-1-2-10(12(16)11(9)15)20-8-3-5-21(6-4-8)7-13(17,18)19/h1-2,8,20H,3-7H2
InChIKeyAMSBGSOZYKHWOL-UHFFFAOYSA-N
XLogP5.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.07
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 107787989) is N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine is FC(F)(F)CN1CCC(Nc2ccc(Br)c(Cl)c2Cl)CC1.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is AMSBGSOZYKHWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2F3N2/c14-9-1-2-10(12(16)11(9)15)20-8-3-5-21(6-4-8)7-13(17,18)19/h1-2,8,20H,3-7H2.
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 406.07 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 107787989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).