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

C14H14Br2FNS — CID 105167470

IUPACN-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1cc(Br)ccc1F
InChIInChI=1S/C14H14Br2FNS/c1-2-5-18-14(9-6-13(16)19-8-9)11-7-10(15)3-4-12(11)17/h3-4,6-8,14,18H,2,5H2,1H3
InChIKeyNAPTWNSGLJCCFX-UHFFFAOYSA-N
MW407.15 g/mol
LogP5.50
Rot. Bonds5

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

N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine (PubChem CID 105167470) has the molecular formula C14H14Br2FNS and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
PubChem CID105167470
Molecular FormulaC14H14Br2FNS
Molecular Weight407.15 g/mol
Exact Mass404.92
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1cc(Br)ccc1F
InChIInChI=1S/C14H14Br2FNS/c1-2-5-18-14(9-6-13(16)19-8-9)11-7-10(15)3-4-12(11)17/h3-4,6-8,14,18H,2,5H2,1H3
InChIKeyNAPTWNSGLJCCFX-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.15
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 114894983
N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 107960800
N-[(3-bromo-5-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 79722730
N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 43494987
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503607
N-[(5-bromothiophen-3-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 105142862
N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991139
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 105142114
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 106764663
N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79723126
N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497754

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine (CID 105167470) is N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(Br)c1)c1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is NAPTWNSGLJCCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2FNS/c1-2-5-18-14(9-6-13(16)19-8-9)11-7-10(15)3-4-12(11)17/h3-4,6-8,14,18H,2,5H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 407.15 g/mol, XLogP of 5.50, 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)-(5-bromothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105167470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).