N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine

C13H16BrF3N2O — CID 103192890

IUPACN-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine
SMILESCN1CCCC(Nc2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C13H16BrF3N2O/c1-19-6-2-3-10(8-19)18-11-5-4-9(14)7-12(11)20-13(15,16)17/h4-5,7,10,18H,2-3,6,8H2,1H3
InChIKeyLJIGVLOZKBDKCE-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.85
Rot. Bonds3

About N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine

N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine (PubChem CID 103192890) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine
PubChem CID103192890
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine
SMILESCN1CCCC(Nc2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C13H16BrF3N2O/c1-19-6-2-3-10(8-19)18-11-5-4-9(14)7-12(11)20-13(15,16)17/h4-5,7,10,18H,2-3,6,8H2,1H3
InChIKeyLJIGVLOZKBDKCE-UHFFFAOYSA-N
XLogP3.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2,6-dimethylcyclohexyl)-2-(trifluoromethoxy)aniline
CID 103192978
4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline
CID 103193031
4-bromo-N-(cyclopentylmethyl)-2-(trifluoromethoxy)aniline
CID 103192838
4-bromo-N-[(4-methylcyclohexyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192846
4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine
CID 65343279
3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335835
2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
CID 107533299
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine
CID 107258883
1-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 61212894
3-[4-bromo-2-(trifluoromethoxy)anilino]pyrrolidine-2,5-dione
CID 103193075
4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192873

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine?
The IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine (CID 103192890) is N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine?
The canonical SMILES for N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine is CN1CCCC(Nc2ccc(Br)cc2OC(F)(F)F)C1.
What is the InChIKey of N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine?
The InChIKey is LJIGVLOZKBDKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c1-19-6-2-3-10(8-19)18-11-5-4-9(14)7-12(11)20-13(15,16)17/h4-5,7,10,18H,2-3,6,8H2,1H3.
What are the key properties of N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine?
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine has a molecular weight of 353.18 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine is sourced from PubChem (CID 103192890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).