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

C15H15Br2ClFNS — CID 107969331

IUPACN-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)c1cc(Br)sc1Br
InChIInChI=1S/C15H15Br2ClFNS/c1-2-5-20-13(11-8-14(16)21-15(11)17)6-9-3-4-10(18)7-12(9)19/h3-4,7-8,13,20H,2,5-6H2,1H3
InChIKeyYVYMYAPDOVBWES-UHFFFAOYSA-N
MW455.62 g/mol
LogP6.35
Rot. Bonds6

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

N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine (PubChem CID 107969331) has the molecular formula C15H15Br2ClFNS and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
PubChem CID107969331
Molecular FormulaC15H15Br2ClFNS
Molecular Weight455.62 g/mol
Exact Mass452.90
IUPAC NameN-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)c1cc(Br)sc1Br
InChIInChI=1S/C15H15Br2ClFNS/c1-2-5-20-13(11-8-14(16)21-15(11)17)6-9-3-4-10(18)7-12(9)19/h3-4,7-8,13,20H,2,5-6H2,1H3
InChIKeyYVYMYAPDOVBWES-UHFFFAOYSA-N
XLogP6.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-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

N-[1-(2,5-dibromothiophen-3-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 107967979
N-[2-(2-bromo-3-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107968822
N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 43497902
N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 107969351
N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine
CID 43497935
N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 107968094
2-(4-chlorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493168
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103053247
[1-(2,5-dibromothiophen-3-yl)-2-(2,4-difluorophenyl)ethyl]hydrazine
CID 107970134
1,2-bis(4-chloro-2-fluorophenyl)-N-ethylethanamine
CID 114855618
N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 114855297
N-[1-(2,5-dichlorothiophen-3-yl)-2-(2-fluorophenyl)ethyl]propan-1-amine
CID 43497800

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine (CID 107969331) is N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)cc1F)c1cc(Br)sc1Br.
What is the InChIKey of N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine?
The InChIKey is YVYMYAPDOVBWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2ClFNS/c1-2-5-20-13(11-8-14(16)21-15(11)17)6-9-3-4-10(18)7-12(9)19/h3-4,7-8,13,20H,2,5-6H2,1H3.
What are the key properties of N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine?
N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine has a molecular weight of 455.62 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107969331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).