N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine

C13H12BrClFNS — CID 54900157

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine
SMILESCC(NCc1ccc(Br)s1)c1ccc(F)cc1Cl
InChIInChI=1S/C13H12BrClFNS/c1-8(11-4-2-9(16)6-12(11)15)17-7-10-3-5-13(14)18-10/h2-6,8,17H,7H2,1H3
InChIKeyABJOAPGSUQBMSU-UHFFFAOYSA-N
MW348.67 g/mol
LogP5.15
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine

N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine (PubChem CID 54900157) has the molecular formula C13H12BrClFNS and a molecular weight of 348.67 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine
PubChem CID54900157
Molecular FormulaC13H12BrClFNS
Molecular Weight348.67 g/mol
Exact Mass346.95
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine
SMILESCC(NCc1ccc(Br)s1)c1ccc(F)cc1Cl
InChIInChI=1S/C13H12BrClFNS/c1-8(11-4-2-9(16)6-12(11)15)17-7-10-3-5-13(14)18-10/h2-6,8,17H,7H2,1H3
InChIKeyABJOAPGSUQBMSU-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.67
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 28649363
N-[(5-bromothiophen-2-yl)methyl]-1-(2,5-dichlorothiophen-3-yl)ethanamine
CID 114082698
1-(2-bromo-4-fluorophenyl)-N-[2-(5-bromothiophen-2-yl)ethyl]ethanamine
CID 106043231
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 93281096
1-(2,4-dichlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43080367
N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)methanamine
CID 54900023
N-[(5-bromothiophen-2-yl)methyl]-1-(5-fluoro-2-pyridinyl)ethanamine
CID 83117448
1-(4-bromo-2-chlorophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine
CID 82774821
N-[(2-bromo-4-fluorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 43095873
1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 63301995
2-[[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]amino]ethanol
CID 93286867
N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine
CID 63485328

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine (CID 54900157) is N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine is CC(NCc1ccc(Br)s1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine?
The InChIKey is ABJOAPGSUQBMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNS/c1-8(11-4-2-9(16)6-12(11)15)17-7-10-3-5-13(14)18-10/h2-6,8,17H,7H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine?
N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine has a molecular weight of 348.67 g/mol, XLogP of 5.15, 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)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine is sourced from PubChem (CID 54900157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).