N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine

C18H21FIN — CID 105051020

IUPACN-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1C)c1cccc(I)c1
InChIInChI=1S/C18H21FIN/c1-3-9-21-18(15-5-4-6-17(20)11-15)12-14-7-8-16(19)10-13(14)2/h4-8,10-11,18,21H,3,9,12H2,1-2H3
InChIKeyVXPGZGONHJTZTO-UHFFFAOYSA-N
MW397.28 g/mol
LogP5.02
Rot. Bonds6

About N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine

N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine (PubChem CID 105051020) has the molecular formula C18H21FIN and a molecular weight of 397.28 g/mol. Its IUPAC name is N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
PubChem CID105051020
Molecular FormulaC18H21FIN
Molecular Weight397.28 g/mol
Exact Mass397.07
IUPAC NameN-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1C)c1cccc(I)c1
InChIInChI=1S/C18H21FIN/c1-3-9-21-18(15-5-4-6-17(20)11-15)12-14-7-8-16(19)10-13(14)2/h4-8,10-11,18,21H,3,9,12H2,1-2H3
InChIKeyVXPGZGONHJTZTO-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.28
LogP ≤ 55.02
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

N-[(4-fluoro-2-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 115852372
N-[1-(3-chlorophenyl)-2-(5-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105373665
N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 105015509
N-[2-(4-fluoro-2-methylphenyl)-1-(2-fluorophenyl)ethyl]propan-1-amine
CID 114347863
N-[2-(2-bromo-4-fluorophenyl)-1-phenylethyl]propan-1-amine
CID 63413016
N-[1-(4-fluoro-3-methylphenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63413503
N-[2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 115840948
N-[2-(2-bromophenyl)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 60819665
N-[1-(2,5-dimethylfuran-3-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105051030
N-ethyl-2-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylethanamine
CID 114347672
N-[2-(3,4-dichlorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 63528164
N-[2-(2-bromo-5-fluorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine
CID 115843853

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine (CID 105051020) is N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)cc1C)c1cccc(I)c1.
What is the InChIKey of N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
The InChIKey is VXPGZGONHJTZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FIN/c1-3-9-21-18(15-5-4-6-17(20)11-15)12-14-7-8-16(19)10-13(14)2/h4-8,10-11,18,21H,3,9,12H2,1-2H3.
What are the key properties of N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine?
N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine has a molecular weight of 397.28 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoro-2-methylphenyl)-1-(3-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 105051020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).