[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine

C13H18BrFN2 — CID 79706155

IUPAC[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H18BrFN2/c14-12-4-11(5-13(15)6-12)9-17-3-1-2-10(7-16)8-17/h4-6,10H,1-3,7-9,16H2
InChIKeyQSMXXQDKLJRQHT-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.76
Rot. Bonds3

About [1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine

[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine (PubChem CID 79706155) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is [1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine
PubChem CID79706155
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H18BrFN2/c14-12-4-11(5-13(15)6-12)9-17-3-1-2-10(7-16)8-17/h4-6,10H,1-3,7-9,16H2
InChIKeyQSMXXQDKLJRQHT-UHFFFAOYSA-N
XLogP2.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
CID 79708872
2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 79702644
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534
1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800664
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915607
(3S)-1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 79673830
2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 79702647
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane
CID 79706574
methyl (3S)-1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673936
methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673422
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methanamine
CID 18426222
[1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 55146596

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine?
The IUPAC name of [1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine (CID 79706155) is [1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine.
What is the SMILES notation for [1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine?
The canonical SMILES for [1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine is NCC1CCCN(Cc2cc(F)cc(Br)c2)C1.
What is the InChIKey of [1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine?
The InChIKey is QSMXXQDKLJRQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c14-12-4-11(5-13(15)6-12)9-17-3-1-2-10(7-16)8-17/h4-6,10H,1-3,7-9,16H2.
What are the key properties of [1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine?
[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine has a molecular weight of 301.20 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine is sourced from PubChem (CID 79706155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).