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

C17H18BrFIN — CID 105015509

IUPACN-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)cc(Br)c1)c1cccc(I)c1
InChIInChI=1S/C17H18BrFIN/c1-2-6-21-17(13-4-3-5-16(20)10-13)9-12-7-14(18)11-15(19)8-12/h3-5,7-8,10-11,17,21H,2,6,9H2,1H3
InChIKeyDHAHYTKKZSGPPX-UHFFFAOYSA-N
MW462.14 g/mol
LogP5.48
Rot. Bonds6

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

N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine (PubChem CID 105015509) has the molecular formula C17H18BrFIN and a molecular weight of 462.14 g/mol. Its IUPAC name is N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
PubChem CID105015509
Molecular FormulaC17H18BrFIN
Molecular Weight462.14 g/mol
Exact Mass460.97
IUPAC NameN-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)cc(Br)c1)c1cccc(I)c1
InChIInChI=1S/C17H18BrFIN/c1-2-6-21-17(13-4-3-5-16(20)10-13)9-12-7-14(18)11-15(19)8-12/h3-5,7-8,10-11,17,21H,2,6,9H2,1H3
InChIKeyDHAHYTKKZSGPPX-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.14
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-iodophenyl)ethanamine
CID 105015717
2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)-N-methylethanamine
CID 105015718
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-fluorophenyl)ethanamine
CID 79702815
N-[1-(3-bromophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 60818147
N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 105051020
N-[2-(3-bromo-5-fluorophenyl)-1-(furan-2-yl)ethyl]propan-1-amine
CID 79709374
N-[2-(3-bromo-5-fluorophenyl)-1-(6-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 79699836
N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 63528164
N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 115840948
N-[1-(3-bromo-5-fluorophenyl)-2-pyridin-3-ylethyl]propan-1-amine
CID 104736468
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-pyridin-3-ylethanamine
CID 79709118
N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 105015390

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine (CID 105015509) is N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine is CCCNC(Cc1cc(F)cc(Br)c1)c1cccc(I)c1.
What is the InChIKey of N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The InChIKey is DHAHYTKKZSGPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFIN/c1-2-6-21-17(13-4-3-5-16(20)10-13)9-12-7-14(18)11-15(19)8-12/h3-5,7-8,10-11,17,21H,2,6,9H2,1H3.
What are the key properties of N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine has a molecular weight of 462.14 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 105015509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).