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

C13H16BrF3N2 — CID 64855896

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine
SMILESCNC1CCCN(c2ccc(Br)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16BrF3N2/c1-18-9-3-2-6-19(8-9)10-4-5-12(14)11(7-10)13(15,16)17/h4-5,7,9,18H,2-3,6,8H2,1H3
InChIKeyZCBUWGOCTWLBSM-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.66
Rot. Bonds2

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

1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine (PubChem CID 64855896) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine
PubChem CID64855896
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine
SMILESCNC1CCCN(c2ccc(Br)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16BrF3N2/c1-18-9-3-2-6-19(8-9)10-4-5-12(14)11(7-10)13(15,16)17/h4-5,7,9,18H,2-3,6,8H2,1H3
InChIKeyZCBUWGOCTWLBSM-UHFFFAOYSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine (CID 64855896) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine is CNC1CCCN(c2ccc(Br)c(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine?
The InChIKey is ZCBUWGOCTWLBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c1-18-9-3-2-6-19(8-9)10-4-5-12(14)11(7-10)13(15,16)17/h4-5,7,9,18H,2-3,6,8H2,1H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine has a molecular weight of 337.18 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpiperidin-3-amine is sourced from PubChem (CID 64855896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).