N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine

C16H17Br2FN2 — CID 107953643

IUPACN-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cncc(Br)c1)c1cccc(Br)c1F
InChIInChI=1S/C16H17Br2FN2/c1-2-6-21-15(8-11-7-12(17)10-20-9-11)13-4-3-5-14(18)16(13)19/h3-5,7,9-10,15,21H,2,6,8H2,1H3
InChIKeyWORUHCPINKRDSL-UHFFFAOYSA-N
MW416.13 g/mol
LogP5.03
Rot. Bonds6

About N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine

N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine (PubChem CID 107953643) has the molecular formula C16H17Br2FN2 and a molecular weight of 416.13 g/mol. Its IUPAC name is N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine
PubChem CID107953643
Molecular FormulaC16H17Br2FN2
Molecular Weight416.13 g/mol
Exact Mass413.97
IUPAC NameN-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cncc(Br)c1)c1cccc(Br)c1F
InChIInChI=1S/C16H17Br2FN2/c1-2-6-21-15(8-11-7-12(17)10-20-9-11)13-4-3-5-14(18)16(13)19/h3-5,7,9-10,15,21H,2,6,8H2,1H3
InChIKeyWORUHCPINKRDSL-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-[1-(3-bromo-2-fluorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 106645345
N-[2-(5-bromo-3-pyridinyl)-1-(5-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 104801776
N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine
CID 107953636
1-(3-bromo-2-fluorophenyl)-N-propylpentan-1-amine
CID 106645856
N-[2-(5-bromo-3-pyridinyl)-1-(6-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 104802078
1-(5-bromo-3-pyridinyl)-3-(3-fluorophenyl)-N-propylpropan-2-amine
CID 104801501
N-[2-(5-bromo-3-pyridinyl)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 104801058
N-[2-(5-bromo-3-pyridinyl)-1-(3,4-dichlorophenyl)ethyl]propan-1-amine
CID 104803602
2-(5-bromo-3-pyridinyl)-1-(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105036553
N-[1-(3-bromo-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 107953506
N-[2-(5-bromo-3-pyridinyl)-1-(3-methylfuran-2-yl)ethyl]propan-1-amine
CID 104805696
N-[1-(2-bromophenyl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 105406037

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine (CID 107953643) is N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine is CCCNC(Cc1cncc(Br)c1)c1cccc(Br)c1F.
What is the InChIKey of N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine?
The InChIKey is WORUHCPINKRDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2FN2/c1-2-6-21-15(8-11-7-12(17)10-20-9-11)13-4-3-5-14(18)16(13)19/h3-5,7,9-10,15,21H,2,6,8H2,1H3.
What are the key properties of N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine?
N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-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-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine is sourced from PubChem (CID 107953643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).