N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine

C15H15BrCl2FNS — CID 107968094

IUPACN-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)ccc1F)c1cc(Cl)sc1Cl
InChIInChI=1S/C15H15BrCl2FNS/c1-2-5-20-13(11-8-14(17)21-15(11)18)7-9-6-10(16)3-4-12(9)19/h3-4,6,8,13,20H,2,5,7H2,1H3
InChIKeyUIXIXYWQMYPJBA-UHFFFAOYSA-N
MW411.17 g/mol
LogP6.24
Rot. Bonds6

About N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine

N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine (PubChem CID 107968094) has the molecular formula C15H15BrCl2FNS and a molecular weight of 411.17 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
PubChem CID107968094
Molecular FormulaC15H15BrCl2FNS
Molecular Weight411.17 g/mol
Exact Mass408.95
IUPAC NameN-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)ccc1F)c1cc(Cl)sc1Cl
InChIInChI=1S/C15H15BrCl2FNS/c1-2-5-20-13(11-8-14(17)21-15(11)18)7-9-6-10(16)3-4-12(9)19/h3-4,6,8,13,20H,2,5,7H2,1H3
InChIKeyUIXIXYWQMYPJBA-UHFFFAOYSA-N
XLogP6.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.17
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,5-dichlorothiophen-3-yl)-2-(2-fluorophenyl)ethyl]propan-1-amine
CID 43497800
N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497754
N-[2-(4-chloro-3-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 107969557
N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dimethylfuran-3-yl)ethyl]propan-1-amine
CID 115839286
N-[2-(5-bromo-2-fluorophenyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 115839298
N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 43497746
2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorophenyl)-N-ethylethanamine
CID 115839366
N-[1-(5-bromo-2-fluorophenyl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 63528414
N-[2-(5-bromo-2-fluorophenyl)-1-thiophen-3-ylethyl]propan-1-amine
CID 63412592
N-[2-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylethyl]propan-1-amine
CID 62601872
N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107969331
N-[1-(3-bromophenyl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103048462

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine (CID 107968094) is N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(Br)ccc1F)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine?
The InChIKey is UIXIXYWQMYPJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrCl2FNS/c1-2-5-20-13(11-8-14(17)21-15(11)18)7-9-6-10(16)3-4-12(9)19/h3-4,6,8,13,20H,2,5,7H2,1H3.
What are the key properties of N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine?
N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine has a molecular weight of 411.17 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107968094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).