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

C14H13BrF3NS — CID 102827561

IUPACN-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(C)s1)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H13BrF3NS/c1-3-19-14(11-6-9(15)7(2)20-11)8-4-5-10(16)13(18)12(8)17/h4-6,14,19H,3H2,1-2H3
InChIKeyRAKZCTSLMIARHX-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.94
Rot. Bonds4

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

N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine (PubChem CID 102827561) has the molecular formula C14H13BrF3NS and a molecular weight of 364.23 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
PubChem CID102827561
Molecular FormulaC14H13BrF3NS
Molecular Weight364.23 g/mol
Exact Mass362.99
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(C)s1)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H13BrF3NS/c1-3-19-14(11-6-9(15)7(2)20-11)8-4-5-10(16)13(18)12(8)17/h4-6,14,19H,3H2,1-2H3
InChIKeyRAKZCTSLMIARHX-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.94
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-[(4-bromo-5-methylthiophen-2-yl)-(2,3-difluorophenyl)methyl]ethanamine
CID 102827536
N-[(4-bromo-5-methylthiophen-2-yl)-(2-bromophenyl)methyl]ethanamine
CID 102827553
N-[(4-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 102827690
N-[(4-bromo-5-methylthiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 102827490
N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115855214
N-[(4-bromo-5-chlorothiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 102828532
N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 102827862
N-[(2-bromo-3-fluorophenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827933
N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 102827722
N-[(3,4-difluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 62964289
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115855252

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine (CID 102827561) is N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine is CCNC(c1cc(Br)c(C)s1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The InChIKey is RAKZCTSLMIARHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NS/c1-3-19-14(11-6-9(15)7(2)20-11)8-4-5-10(16)13(18)12(8)17/h4-6,14,19H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine has a molecular weight of 364.23 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 102827561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).