N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine

C15H16ClFINS — CID 103043071

IUPACN-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1csc(I)c1
InChIInChI=1S/C15H16ClFINS/c1-2-5-19-14(11-8-15(18)20-9-11)7-10-3-4-13(17)12(16)6-10/h3-4,6,8-9,14,19H,2,5,7H2,1H3
InChIKeyJWJVIOSUGSWEIQ-UHFFFAOYSA-N
MW423.72 g/mol
LogP5.43
Rot. Bonds6

About N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine

N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine (PubChem CID 103043071) has the molecular formula C15H16ClFINS and a molecular weight of 423.72 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
PubChem CID103043071
Molecular FormulaC15H16ClFINS
Molecular Weight423.72 g/mol
Exact Mass422.97
IUPAC NameN-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1csc(I)c1
InChIInChI=1S/C15H16ClFINS/c1-2-5-19-14(11-8-15(18)20-9-11)7-10-3-4-13(17)12(16)6-10/h3-4,6,8-9,14,19H,2,5,7H2,1H3
InChIKeyJWJVIOSUGSWEIQ-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'}

Analyze N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2739269
CID 2739269
CID 4868416
CID 4868416
CID 1817795
CID 1817795
CID 1817793
CID 1817793
CID 285511
CID 285511
CID 3061989
CID 3061989
CID 6454012
CID 6454012
CID 16192824
CID 16192824
CID 21953224
CID 21953224
CID 3061991
CID 3061991
CID 3061996
CID 3061996
CID 3061998
CID 3061998

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine (CID 103043071) is N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Cl)c1)c1csc(I)c1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
The InChIKey is JWJVIOSUGSWEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFINS/c1-2-5-19-14(11-8-15(18)20-9-11)7-10-3-4-13(17)12(16)6-10/h3-4,6,8-9,14,19H,2,5,7H2,1H3.
What are the key properties of N-[2-(3-chloro-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
N-[2-(3-chloro-4-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-4-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 103043071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).