N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine

C13H13BrFN3 — CID 82809323

IUPACN-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine
SMILESCCNC(c1cncnc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFN3/c1-2-18-13(10-6-16-8-17-7-10)9-3-4-12(15)11(14)5-9/h3-8,13,18H,2H2,1H3
InChIKeyUKFUBJOXDUDGSD-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.08
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine

N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine (PubChem CID 82809323) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine
PubChem CID82809323
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC NameN-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine
SMILESCCNC(c1cncnc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFN3/c1-2-18-13(10-6-16-8-17-7-10)9-3-4-12(15)11(14)5-9/h3-8,13,18H,2H2,1H3
InChIKeyUKFUBJOXDUDGSD-UHFFFAOYSA-N
XLogP3.08
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79747602
N-[(3-bromo-4-fluorophenyl)-(3-bromophenyl)methyl]ethanamine
CID 79747194
N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
CID 82810486
N-[(3,5-difluorophenyl)-pyrimidin-5-ylmethyl]ethanamine
CID 62491730
N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-fluorophenyl)methyl]ethanamine
CID 79746769
N-[(3-bromo-4-fluorophenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 79747190
N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115827042
N-[(3-bromo-4-fluorophenyl)-(2,5-difluoro-4-methylphenyl)methyl]ethanamine
CID 107950736
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 81109551
N-[(3-bromo-4-fluorophenyl)-(2-ethoxyphenyl)methyl]ethanamine
CID 79722958
N-[(3,4-dimethoxyphenyl)-pyrimidin-5-ylmethyl]ethanamine
CID 62491347

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine (CID 82809323) is N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine is CCNC(c1cncnc1)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine?
The InChIKey is UKFUBJOXDUDGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c1-2-18-13(10-6-16-8-17-7-10)9-3-4-12(15)11(14)5-9/h3-8,13,18H,2H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine?
N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine has a molecular weight of 310.17 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine is sourced from PubChem (CID 82809323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).