N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine

C15H16ClFINS — CID 102866714

IUPACN-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(Cl)c1F)c1csc(I)c1
InChIInChI=1S/C15H16ClFINS/c1-2-6-19-13(11-8-14(18)20-9-11)7-10-4-3-5-12(16)15(10)17/h3-5,8-9,13,19H,2,6-7H2,1H3
InChIKeySJYBNQRJYBVQGW-UHFFFAOYSA-N
MW423.72 g/mol
LogP5.43
Rot. Bonds6

About N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine

N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine (PubChem CID 102866714) has the molecular formula C15H16ClFINS and a molecular weight of 423.72 g/mol. Its IUPAC name is N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
PubChem CID102866714
Molecular FormulaC15H16ClFINS
Molecular Weight423.72 g/mol
Exact Mass422.97
IUPAC NameN-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(Cl)c1F)c1csc(I)c1
InChIInChI=1S/C15H16ClFINS/c1-2-6-19-13(11-8-14(18)20-9-11)7-10-4-3-5-12(16)15(10)17/h3-5,8-9,13,19H,2,6-7H2,1H3
InChIKeySJYBNQRJYBVQGW-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.72
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloro-5-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
CID 102622498
N-[2-(3-chloro-2-fluorophenyl)-1-(5-chlorofuran-2-yl)ethyl]propan-1-amine
CID 106693463
N-ethyl-2-(2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethanamine
CID 79693438
2-(2,3-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 107312247
1-(5-iodothiophen-3-yl)-N-propylpent-4-yn-1-amine
CID 115859344
2-(2,5-dichlorophenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
CID 115863174
2-(2-fluoro-3-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 105035474
N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine
CID 102857832
N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 115828885
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
CID 106867253
N-[2-(2-chlorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine
CID 63528586
2-(3-chloro-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107995783

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine (CID 102866714) is N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine is CCCNC(Cc1cccc(Cl)c1F)c1csc(I)c1.
What is the InChIKey of N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
The InChIKey is SJYBNQRJYBVQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFINS/c1-2-6-19-13(11-8-14(18)20-9-11)7-10-4-3-5-12(16)15(10)17/h3-5,8-9,13,19H,2,6-7H2,1H3.
What are the key properties of N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine has a molecular weight of 423.72 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 102866714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).