N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine

C16H17Br2FN2 — CID 105036047

IUPACN-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)cn1)c1ccc(F)cc1Br
InChIInChI=1S/C16H17Br2FN2/c1-2-7-20-16(9-13-5-3-11(17)10-21-13)14-6-4-12(19)8-15(14)18/h3-6,8,10,16,20H,2,7,9H2,1H3
InChIKeyXIVUIJUSSFYYHE-UHFFFAOYSA-N
MW416.13 g/mol
LogP5.03
Rot. Bonds6

About N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine

N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine (PubChem CID 105036047) has the molecular formula C16H17Br2FN2 and a molecular weight of 416.13 g/mol. Its IUPAC name is N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine
PubChem CID105036047
Molecular FormulaC16H17Br2FN2
Molecular Weight416.13 g/mol
Exact Mass413.97
IUPAC NameN-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)cn1)c1ccc(F)cc1Br
InChIInChI=1S/C16H17Br2FN2/c1-2-7-20-16(9-13-5-3-11(17)10-21-13)14-6-4-12(19)8-15(14)18/h3-6,8,10,16,20H,2,7,9H2,1H3
InChIKeyXIVUIJUSSFYYHE-UHFFFAOYSA-N
XLogP5.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.13
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(5-bromo-2-pyridinyl)-1-(2,4-dibromophenyl)ethyl]propan-1-amine
CID 107946720
N-[1-(2-bromo-4-fluorophenyl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 66446354
N-[2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-fluorophenyl)ethyl]propan-1-amine
CID 104801920
N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine
CID 107953636
N-[2-(5-bromo-2-pyridinyl)-1-(2-fluorophenyl)ethyl]propan-1-amine
CID 104801976
N-[1-(2-bromo-3-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine
CID 105036208
N-[2-(5-bromo-2-pyridinyl)-1-(2-methylfuran-3-yl)ethyl]propan-1-amine
CID 104804098
N-[2-(5-bromo-2-pyridinyl)-1-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 104802222
N-[2-(5-bromo-2-pyridinyl)-1-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 105036368
N-[1-(2-bromo-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63528107
N-[1-(4-bromo-3-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine
CID 105036522
N-[2-(5-bromo-2-pyridinyl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 105036190

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine (CID 105036047) is N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Br)cn1)c1ccc(F)cc1Br.
What is the InChIKey of N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine?
The InChIKey is XIVUIJUSSFYYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2FN2/c1-2-7-20-16(9-13-5-3-11(17)10-21-13)14-6-4-12(19)8-15(14)18/h3-6,8,10,16,20H,2,7,9H2,1H3.
What are the key properties of N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine?
N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine has a molecular weight of 416.13 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine is sourced from PubChem (CID 105036047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).