4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile

C14H17BrFN3 — CID 107537688

IUPAC4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
SMILESCC1CCCN(c2ccc(C#N)c(Br)c2F)C1CN
InChIInChI=1S/C14H17BrFN3/c1-9-3-2-6-19(12(9)8-18)11-5-4-10(7-17)13(15)14(11)16/h4-5,9,12H,2-3,6,8,18H2,1H3
InChIKeyBKWVDPQLRLFYHM-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.02
Rot. Bonds2

About 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile

4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile (PubChem CID 107537688) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
PubChem CID107537688
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
SMILESCC1CCCN(c2ccc(C#N)c(Br)c2F)C1CN
InChIInChI=1S/C14H17BrFN3/c1-9-3-2-6-19(12(9)8-18)11-5-4-10(7-17)13(15)14(11)16/h4-5,9,12H,2-3,6,8,18H2,1H3
InChIKeyBKWVDPQLRLFYHM-UHFFFAOYSA-N
XLogP3.02
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 107534116
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile
CID 107280736
4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537662
2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79875877
2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 107533839
2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile
CID 107533586
4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537790
methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate
CID 107539680
2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 64765757
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
4-[2-(methoxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile
CID 69020003
2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile
CID 107533240

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile (CID 107537688) is 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile is CC1CCCN(c2ccc(C#N)c(Br)c2F)C1CN.
What is the InChIKey of 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
The InChIKey is BKWVDPQLRLFYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-9-3-2-6-19(12(9)8-18)11-5-4-10(7-17)13(15)14(11)16/h4-5,9,12H,2-3,6,8,18H2,1H3.
What are the key properties of 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile has a molecular weight of 326.21 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107537688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).