N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine

C14H13Br2ClFNS — CID 106764663

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H13Br2ClFNS/c1-2-5-19-14(8-6-11(16)20-7-8)9-3-4-10(15)12(17)13(9)18/h3-4,6-7,14,19H,2,5H2,1H3
InChIKeyUSIPCPGJLSOVBO-UHFFFAOYSA-N
MW441.59 g/mol
LogP6.15
Rot. Bonds5

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine (PubChem CID 106764663) has the molecular formula C14H13Br2ClFNS and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
PubChem CID106764663
Molecular FormulaC14H13Br2ClFNS
Molecular Weight441.59 g/mol
Exact Mass438.88
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H13Br2ClFNS/c1-2-5-19-14(8-6-11(16)20-7-8)9-3-4-10(15)12(17)13(9)18/h3-4,6-7,14,19H,2,5H2,1H3
InChIKeyUSIPCPGJLSOVBO-UHFFFAOYSA-N
XLogP6.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]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-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 106764355
N-[(5-bromothiophen-3-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 105142862
N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 105141905
N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 106764348
N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 105142114
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 106762425
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105167470
N-[(5-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 114021153
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 106764829
N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 107993607
N-[(4-bromo-3-chloro-2-fluorophenyl)-pyrimidin-4-ylmethyl]propan-1-amine
CID 106762527
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 106762270

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine (CID 106764663) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(Br)c1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is USIPCPGJLSOVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2ClFNS/c1-2-5-19-14(8-6-11(16)20-7-8)9-3-4-10(15)12(17)13(9)18/h3-4,6-7,14,19H,2,5H2,1H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 441.59 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 106764663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).