N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine

C13H9BrF5NS — CID 61103404

IUPACN-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H9BrF5NS/c1-2-20-13(5-3-4-6(14)21-5)7-8(15)10(17)12(19)11(18)9(7)16/h3-4,13,20H,2H2,1H3
InChIKeyJUJAVRBGKMTTJJ-UHFFFAOYSA-N
MW386.18 g/mol
LogP4.91
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine

N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine (PubChem CID 61103404) has the molecular formula C13H9BrF5NS and a molecular weight of 386.18 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
PubChem CID61103404
Molecular FormulaC13H9BrF5NS
Molecular Weight386.18 g/mol
Exact Mass384.96
IUPAC NameN-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H9BrF5NS/c1-2-20-13(5-3-4-6(14)21-5)7-8(15)10(17)12(19)11(18)9(7)16/h3-4,13,20H,2H2,1H3
InChIKeyJUJAVRBGKMTTJJ-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]ethanamine
CID 61104179
N-[(5-bromothiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]ethanamine
CID 79724246
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
N-[(5-bromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 61103990
N-[(5-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 43492175
N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 106944922
N-[(5-bromothiophen-2-yl)-(5-fluoro-1-benzofuran-2-yl)methyl]ethanamine
CID 114728748
1-(5-bromothiophen-2-yl)-N-ethylbutan-1-amine
CID 61101878
N-[(5-bromothiophen-2-yl)-(3-chloro-5-methylphenyl)methyl]ethanamine
CID 81323789
N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
CID 102841738
1-(5-bromothiophen-2-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 61063795
N-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]ethanamine
CID 43493518

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine (CID 61103404) is N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine is CCNC(c1ccc(Br)s1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The InChIKey is JUJAVRBGKMTTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF5NS/c1-2-20-13(5-3-4-6(14)21-5)7-8(15)10(17)12(19)11(18)9(7)16/h3-4,13,20H,2H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine has a molecular weight of 386.18 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine is sourced from PubChem (CID 61103404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).