N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine

C13H11BrClF2NS — CID 102832045

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
SMILESCC(NCc1cc(Br)c(Cl)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H11BrClF2NS/c1-7(8-2-3-11(16)12(17)4-8)18-6-9-5-10(14)13(15)19-9/h2-5,7,18H,6H2,1H3
InChIKeyVYFIMOJLKSXTIX-UHFFFAOYSA-N
MW366.66 g/mol
LogP5.29
Rot. Bonds4

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine (PubChem CID 102832045) has the molecular formula C13H11BrClF2NS and a molecular weight of 366.66 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
PubChem CID102832045
Molecular FormulaC13H11BrClF2NS
Molecular Weight366.66 g/mol
Exact Mass364.95
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
SMILESCC(NCc1cc(Br)c(Cl)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H11BrClF2NS/c1-7(8-2-3-11(16)12(17)4-8)18-6-9-5-10(14)13(15)19-9/h2-5,7,18H,6H2,1H3
InChIKeyVYFIMOJLKSXTIX-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43223863
(1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 102836876
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 102836556
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]propan-2-amine
CID 102829960
1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine
CID 61207226
2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
CID 103602829
N-[(3-bromophenyl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 43221580
(1S)-N-[(2-bromo-5-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 81355189
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 102835971
1-(3-bromo-4-fluorophenyl)-N-[(3-bromophenyl)methyl]ethanamine
CID 61401322
1-(3,4-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43680952
N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 66159340

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine (CID 102832045) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine is CC(NCc1cc(Br)c(Cl)s1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine?
The InChIKey is VYFIMOJLKSXTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF2NS/c1-7(8-2-3-11(16)12(17)4-8)18-6-9-5-10(14)13(15)19-9/h2-5,7,18H,6H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine has a molecular weight of 366.66 g/mol, XLogP of 5.29, 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-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine is sourced from PubChem (CID 102832045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).