N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine

C13H11Br2ClFNS — CID 43493277

IUPACN-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)sc1Br)c1c(F)cccc1Cl
InChIInChI=1S/C13H11Br2ClFNS/c1-2-18-12(7-6-10(14)19-13(7)15)11-8(16)4-3-5-9(11)17/h3-6,12,18H,2H2,1H3
InChIKeyHUKNPMIHSRNUTC-UHFFFAOYSA-N
MW427.56 g/mol
LogP5.76
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine

N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (PubChem CID 43493277) has the molecular formula C13H11Br2ClFNS and a molecular weight of 427.56 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
PubChem CID43493277
Molecular FormulaC13H11Br2ClFNS
Molecular Weight427.56 g/mol
Exact Mass424.87
IUPAC NameN-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)sc1Br)c1c(F)cccc1Cl
InChIInChI=1S/C13H11Br2ClFNS/c1-2-18-12(7-6-10(14)19-13(7)15)11-8(16)4-3-5-9(11)17/h3-6,12,18H,2H2,1H3
InChIKeyHUKNPMIHSRNUTC-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (CID 43493277) is N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is CCNC(c1cc(Br)sc1Br)c1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The InChIKey is HUKNPMIHSRNUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClFNS/c1-2-18-12(7-6-10(14)19-13(7)15)11-8(16)4-3-5-9(11)17/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine has a molecular weight of 427.56 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 43493277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).