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

C14H13BrCl2FNS — CID 43497754

IUPACN-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1F)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H13BrCl2FNS/c1-2-5-19-13(10-7-12(16)20-14(10)17)9-6-8(15)3-4-11(9)18/h3-4,6-7,13,19H,2,5H2,1H3
InChIKeyJAWDHWYLKLKFGJ-UHFFFAOYSA-N
MW397.14 g/mol
LogP6.05
Rot. Bonds5

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

N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine (PubChem CID 43497754) has the molecular formula C14H13BrCl2FNS and a molecular weight of 397.14 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
PubChem CID43497754
Molecular FormulaC14H13BrCl2FNS
Molecular Weight397.14 g/mol
Exact Mass394.93
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1F)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H13BrCl2FNS/c1-2-5-19-13(10-7-12(16)20-14(10)17)9-6-8(15)3-4-11(9)18/h3-4,6-7,13,19H,2,5H2,1H3
InChIKeyJAWDHWYLKLKFGJ-UHFFFAOYSA-N
XLogP6.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.14
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 107968094
N-[(5-bromo-2-chlorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495638
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503607
N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 107968705
N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79723126
N-[(2,5-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 63502138
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105167470
N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 115828061
N-[(3,5-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497805
N-[(2,5-dichlorothiophen-3-yl)-(2-methylphenyl)methyl]propan-1-amine
CID 43497806
N-[(5-bromo-2-fluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104790330

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine (CID 43497754) is N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)ccc1F)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is JAWDHWYLKLKFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2FNS/c1-2-5-19-13(10-7-12(16)20-14(10)17)9-6-8(15)3-4-11(9)18/h3-4,6-7,13,19H,2,5H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine?
N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 397.14 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 43497754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).