[1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine

C14H20BrFN2O — CID 112621961

IUPAC[1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(Cc2ccc(Br)c(F)c2)C(CN)C1
InChIInChI=1S/C14H20BrFN2O/c1-19-12-4-5-18(11(7-12)8-17)9-10-2-3-13(15)14(16)6-10/h2-3,6,11-12H,4-5,7-9,17H2,1H3
InChIKeyYFHCQEDWPCBAKK-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.53
Rot. Bonds4

About [1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine

[1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine (PubChem CID 112621961) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is [1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
PubChem CID112621961
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name[1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(Cc2ccc(Br)c(F)c2)C(CN)C1
InChIInChI=1S/C14H20BrFN2O/c1-19-12-4-5-18(11(7-12)8-17)9-10-2-3-13(15)14(16)6-10/h2-3,6,11-12H,4-5,7-9,17H2,1H3
InChIKeyYFHCQEDWPCBAKK-UHFFFAOYSA-N
XLogP2.53
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963575
[1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112622737
[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120843794
[4-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-2-yl]methanamine
CID 115963149
[1-[(5-bromothiophen-3-yl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112622693
[4-methoxy-1-[(4-trimethylsilylphenyl)methyl]piperidin-2-yl]methanamine
CID 103438223
[1-[(4-bromo-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 81436014
[1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120843737
4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 115963662
4-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-fluorophenol
CID 107692148
[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103442162
[4-methoxy-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanamine;hydrochloride
CID 120843729

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
The IUPAC name of [1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine (CID 112621961) is [1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine.
What is the SMILES notation for [1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
The canonical SMILES for [1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine is COC1CCN(Cc2ccc(Br)c(F)c2)C(CN)C1.
What is the InChIKey of [1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
The InChIKey is YFHCQEDWPCBAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-19-12-4-5-18(11(7-12)8-17)9-10-2-3-13(15)14(16)6-10/h2-3,6,11-12H,4-5,7-9,17H2,1H3.
What are the key properties of [1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
[1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine has a molecular weight of 331.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine is sourced from PubChem (CID 112621961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).