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

C15H17BrFNS — CID 114894983

IUPACN-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(C)c1)c1cc(Br)ccc1F
InChIInChI=1S/C15H17BrFNS/c1-3-6-18-15(11-7-10(2)19-9-11)13-8-12(16)4-5-14(13)17/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyMZBHZXRIAFJEMK-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.05
Rot. Bonds5

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

N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 114894983) has the molecular formula C15H17BrFNS and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
PubChem CID114894983
Molecular FormulaC15H17BrFNS
Molecular Weight342.28 g/mol
Exact Mass341.02
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(C)c1)c1cc(Br)ccc1F
InChIInChI=1S/C15H17BrFNS/c1-3-6-18-15(11-7-10(2)19-9-11)13-8-12(16)4-5-14(13)17/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyMZBHZXRIAFJEMK-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105167470
N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991139
N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 107993607
N-[(3-bromo-5-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 79722730
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 43494987
N-[(2-bromo-3-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 107985069
N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79723126
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503607
N-[(2-methylsulfanylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991415
N-[(2,5-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 63502138
N-[(2,4-dimethylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991554

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine (CID 114894983) is N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(C)c1)c1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is MZBHZXRIAFJEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNS/c1-3-6-18-15(11-7-10(2)19-9-11)13-8-12(16)4-5-14(13)17/h4-5,7-9,15,18H,3,6H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 5.05, 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)-(5-methylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 114894983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).