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

C17H18BrFIN — CID 115843853

IUPACN-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)ccc1Br)c1ccc(I)cc1
InChIInChI=1S/C17H18BrFIN/c1-2-9-21-17(12-3-6-15(20)7-4-12)11-13-10-14(19)5-8-16(13)18/h3-8,10,17,21H,2,9,11H2,1H3
InChIKeyPNGVUALTNOTXFP-UHFFFAOYSA-N
MW462.14 g/mol
LogP5.48
Rot. Bonds6

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

N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine (PubChem CID 115843853) has the molecular formula C17H18BrFIN and a molecular weight of 462.14 g/mol. Its IUPAC name is N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine
PubChem CID115843853
Molecular FormulaC17H18BrFIN
Molecular Weight462.14 g/mol
Exact Mass460.97
IUPAC NameN-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)ccc1Br)c1ccc(I)cc1
InChIInChI=1S/C17H18BrFIN/c1-2-9-21-17(12-3-6-15(20)7-4-12)11-13-10-14(19)5-8-16(13)18/h3-8,10,17,21H,2,9,11H2,1H3
InChIKeyPNGVUALTNOTXFP-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-(2-bromo-4-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 115843076
N-ethyl-2-(5-fluoro-2-methylphenyl)-1-(4-iodophenyl)ethanamine
CID 105377055
N-[1-(4-bromophenyl)-2-(2-chloro-5-fluorophenyl)ethyl]propan-1-amine
CID 102618475
N-[2-(2-bromo-4-fluorophenyl)-1-phenylethyl]propan-1-amine
CID 63413016
N-[2-(2-bromophenyl)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 60819665
4-(2-bromo-5-fluorophenyl)-3-methyl-N-propylbutan-2-amine
CID 54891354
2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 102622580
N-[2-(2-bromo-5-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 65197614
2-(2-bromo-5-fluorophenyl)-1-(3,5-dibromophenyl)-N-ethylethanamine
CID 107974490
N-[2-(2-bromo-5-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105136841
3-[(2-bromo-5-fluorophenyl)methyl]-N-propylpentan-2-amine
CID 63400302
2-(2-bromo-5-fluorophenyl)-1-(3,4-dichlorophenyl)-N-ethylethanamine
CID 81494920

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine (CID 115843853) is N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine is CCCNC(Cc1cc(F)ccc1Br)c1ccc(I)cc1.
What is the InChIKey of N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine?
The InChIKey is PNGVUALTNOTXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFIN/c1-2-9-21-17(12-3-6-15(20)7-4-12)11-13-10-14(19)5-8-16(13)18/h3-8,10,17,21H,2,9,11H2,1H3.
What are the key properties of N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine?
N-[2-(2-bromo-5-fluorophenyl)-1-(4-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-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115843853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).