5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline

C14H18BrF3N2 — CID 107286988

IUPAC5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCC1(CNc2cc(Br)ccc2C(F)(F)F)CCNCC1
InChIInChI=1S/C14H18BrF3N2/c1-13(4-6-19-7-5-13)9-20-12-8-10(15)2-3-11(12)14(16,17)18/h2-3,8,19-20H,4-7,9H2,1H3
InChIKeyICBUBKABPKMRHX-UHFFFAOYSA-N
MW351.21 g/mol
LogP4.27
Rot. Bonds3

About 5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline

5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 107286988) has the molecular formula C14H18BrF3N2 and a molecular weight of 351.21 g/mol. Its IUPAC name is 5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID107286988
Molecular FormulaC14H18BrF3N2
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Name5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCC1(CNc2cc(Br)ccc2C(F)(F)F)CCNCC1
InChIInChI=1S/C14H18BrF3N2/c1-13(4-6-19-7-5-13)9-20-12-8-10(15)2-3-11(12)14(16,17)18/h2-3,8,19-20H,4-7,9H2,1H3
InChIKeyICBUBKABPKMRHX-UHFFFAOYSA-N
XLogP4.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline (CID 107286988) is 5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline is CC1(CNc2cc(Br)ccc2C(F)(F)F)CCNCC1.
What is the InChIKey of 5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is ICBUBKABPKMRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2/c1-13(4-6-19-7-5-13)9-20-12-8-10(15)2-3-11(12)14(16,17)18/h2-3,8,19-20H,4-7,9H2,1H3.
What are the key properties of 5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline?
5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 351.21 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107286988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).