N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine

C17H18ClFIN — CID 107892255

IUPACN-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)c(F)c1)c1ccccc1I
InChIInChI=1S/C17H18ClFIN/c1-2-9-21-17(13-5-3-4-6-16(13)20)11-12-7-8-14(18)15(19)10-12/h3-8,10,17,21H,2,9,11H2,1H3
InChIKeyVIMRTFVACDMUDI-UHFFFAOYSA-N
MW417.69 g/mol
LogP5.37
Rot. Bonds6

About N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine

N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine (PubChem CID 107892255) has the molecular formula C17H18ClFIN and a molecular weight of 417.69 g/mol. Its IUPAC name is N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
PubChem CID107892255
Molecular FormulaC17H18ClFIN
Molecular Weight417.69 g/mol
Exact Mass417.02
IUPAC NameN-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)c(F)c1)c1ccccc1I
InChIInChI=1S/C17H18ClFIN/c1-2-9-21-17(13-5-3-4-6-16(13)20)11-12-7-8-14(18)15(19)10-12/h3-8,10,17,21H,2,9,11H2,1H3
InChIKeyVIMRTFVACDMUDI-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.69
LogP ≤ 55.37
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-[2-(3,4-dimethylphenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 63527278
N-[2-(4-chloro-3-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 107969557
N-[2-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-pyridinyl)ethyl]propan-1-amine
CID 107892473
N-[2-(2-chlorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 63527893
N-[2-(4-chloro-3-fluorophenyl)-1-(3-chlorophenyl)ethyl]propan-1-amine
CID 107884482
N-[2-(3-bromophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 63528987
1-(3-chloro-2-fluorophenyl)-2-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107884748
N-[2-(4-chloro-3-fluorophenyl)-1-(5-methylfuran-3-yl)ethyl]propan-1-amine
CID 107891629
N-[2-(4-chloro-3-fluorophenyl)-1-(5-ethylfuran-2-yl)ethyl]propan-1-amine
CID 107892231
N-[1-(2-chlorofuran-3-yl)-2-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 106687928
N-[2-(3-chloro-4-fluorophenyl)-1-(2-methyl-3-pyridinyl)ethyl]propan-1-amine
CID 103043214
3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
CID 114013366

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine (CID 107892255) is N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)c(F)c1)c1ccccc1I.
What is the InChIKey of N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine?
The InChIKey is VIMRTFVACDMUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFIN/c1-2-9-21-17(13-5-3-4-6-16(13)20)11-12-7-8-14(18)15(19)10-12/h3-8,10,17,21H,2,9,11H2,1H3.
What are the key properties of N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine?
N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine has a molecular weight of 417.69 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 107892255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).