2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H9BrF3NO2S — CID 79258871

IUPAC2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(Br)cs1)CC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c10-6-1-7(17-4-6)2-14(3-8(15)16)5-9(11,12)13/h1,4H,2-3,5H2,(H,15,16)
InChIKeyONEUMAQEWLRMLB-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.96
Rot. Bonds5

About 2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258871) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258871
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(Br)cs1)CC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c10-6-1-7(17-4-6)2-14(3-8(15)16)5-9(11,12)13/h1,4H,2-3,5H2,(H,15,16)
InChIKeyONEUMAQEWLRMLB-UHFFFAOYSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl n-((4-bromothiophen-2-yl)methyl)-n-methylglycinate
CID 51081645
Methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate
CID 51086716
2-[(3-Bromothiophen-2-yl)methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]ethanol
CID 60302176
N-[(4-bromothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 61571648
3-[(4-Bromothiophen-2-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 63067804
3-[(4-Bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 63900409
2-[(3-Bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990125
2-[(3-Bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257701
2-[(5-Bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258605
2-[2-Thiophen-2-ylethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258675
2-[(5-Ethylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258869
2-[Thiophen-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258954

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258871) is 2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(Cc1cc(Br)cs1)CC(F)(F)F.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ONEUMAQEWLRMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c10-6-1-7(17-4-6)2-14(3-8(15)16)5-9(11,12)13/h1,4H,2-3,5H2,(H,15,16).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 332.14 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).