N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine

C15H15BrF3NS — CID 79754639

IUPACN-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(F)c1F)c1sc(C)cc1Br
InChIInChI=1S/C15H15BrF3NS/c1-3-6-20-14(15-10(16)7-8(2)21-15)9-4-5-11(17)13(19)12(9)18/h4-5,7,14,20H,3,6H2,1-2H3
InChIKeyIHAZTBLAMRXPKO-UHFFFAOYSA-N
MW378.26 g/mol
LogP5.33
Rot. Bonds5

About N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine

N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine (PubChem CID 79754639) has the molecular formula C15H15BrF3NS and a molecular weight of 378.26 g/mol. Its IUPAC name is N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
PubChem CID79754639
Molecular FormulaC15H15BrF3NS
Molecular Weight378.26 g/mol
Exact Mass377.01
IUPAC NameN-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(F)c1F)c1sc(C)cc1Br
InChIInChI=1S/C15H15BrF3NS/c1-3-6-20-14(15-10(16)7-8(2)21-15)9-4-5-11(17)13(19)12(9)18/h4-5,7,14,20H,3,6H2,1-2H3
InChIKeyIHAZTBLAMRXPKO-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.26
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477943
N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 65278365
N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 105010456
N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 65278362
N-[(3-bromo-5-methylthiophen-2-yl)-(3-chlorophenyl)methyl]propan-1-amine
CID 65278364
1-(3-bromo-5-methylthiophen-2-yl)-N-propylpropan-1-amine
CID 65278886
N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 114369209
N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 102827561
N-[1-(3-bromo-5-methylthiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
CID 65278628
N-[(2-bromophenyl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513248
N-[pyridin-4-yl-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 62963949
N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513392

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine (CID 79754639) is N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(F)c(F)c1F)c1sc(C)cc1Br.
What is the InChIKey of N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine?
The InChIKey is IHAZTBLAMRXPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3NS/c1-3-6-20-14(15-10(16)7-8(2)21-15)9-4-5-11(17)13(19)12(9)18/h4-5,7,14,20H,3,6H2,1-2H3.
What are the key properties of N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine?
N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine has a molecular weight of 378.26 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 79754639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).