2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline

C14H20BrFN2 — CID 43308638

IUPAC2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
SMILESCC(Nc1ccc(F)cc1Br)C1CCCN(C)C1
InChIInChI=1S/C14H20BrFN2/c1-10(11-4-3-7-18(2)9-11)17-14-6-5-12(16)8-13(14)15/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3
InChIKeyOLISYDOFOHTDDE-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.73
Rot. Bonds3

About 2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline

2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline (PubChem CID 43308638) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
PubChem CID43308638
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
SMILESCC(Nc1ccc(F)cc1Br)C1CCCN(C)C1
InChIInChI=1S/C14H20BrFN2/c1-10(11-4-3-7-18(2)9-11)17-14-6-5-12(16)8-13(14)15/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3
InChIKeyOLISYDOFOHTDDE-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline?
The IUPAC name of 2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline (CID 43308638) is 2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline is CC(Nc1ccc(F)cc1Br)C1CCCN(C)C1.
What is the InChIKey of 2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline?
The InChIKey is OLISYDOFOHTDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-10(11-4-3-7-18(2)9-11)17-14-6-5-12(16)8-13(14)15/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3.
What are the key properties of 2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline?
2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline has a molecular weight of 315.23 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline is sourced from PubChem (CID 43308638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).