methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate

C10H11BrF3NO3 — CID 104653440

IUPACmethyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)C(C)(NCC(F)(F)F)c1ccc(Br)o1
InChIInChI=1S/C10H11BrF3NO3/c1-9(8(16)17-2,15-5-10(12,13)14)6-3-4-7(11)18-6/h3-4,15H,5H2,1-2H3
InChIKeyHMVVYXCOSNEGNS-UHFFFAOYSA-N
MW330.10 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate

methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 104653440) has the molecular formula C10H11BrF3NO3 and a molecular weight of 330.10 g/mol. Its IUPAC name is methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate
PubChem CID104653440
Molecular FormulaC10H11BrF3NO3
Molecular Weight330.10 g/mol
Exact Mass328.99
IUPAC Namemethyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)C(C)(NCC(F)(F)F)c1ccc(Br)o1
InChIInChI=1S/C10H11BrF3NO3/c1-9(8(16)17-2,15-5-10(12,13)14)6-3-4-7(11)18-6/h3-4,15H,5H2,1-2H3
InChIKeyHMVVYXCOSNEGNS-UHFFFAOYSA-N
XLogP2.58
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.10
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(5-bromofuran-2-yl)ethyl]-1-(furan-2-yl)-2-methoxyethanamine
CID 121520625
Methyl 2-(acetylamino)-3,3,3-trifluoro-2-(2-furyl)propanoate
CID 4595380
methyl (2S)-2-acetamido-3,3,3-trifluoro-2-(furan-2-yl)propanoate
CID 7035082
methyl (2R)-2-acetamido-3,3,3-trifluoro-2-(furan-2-yl)propanoate
CID 7035083
Methyl 3,3,3-trifluoro-2-(2-furyl)-N-(trifluoroacetyl)alaninate
CID 57362480
N-[(5-bromofuran-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732575
N-[(5-bromofuran-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226444
1-(5-bromofuran-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 65379058
N-ethyl-1,1,1-trifluoro-2-(furan-2-yl)propan-2-amine
CID 66204153
1,1,1-trifluoro-N-methyl-2-(5-methylfuran-2-yl)propan-2-amine
CID 66205355
N-ethyl-1,1,1-trifluoro-2-(5-methylfuran-2-yl)propan-2-amine
CID 66205369
1,1,1-trifluoro-2-(furan-2-yl)-N-propylpropan-2-amine
CID 66205796

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate (CID 104653440) is methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate is COC(=O)C(C)(NCC(F)(F)F)c1ccc(Br)o1.
What is the InChIKey of methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is HMVVYXCOSNEGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO3/c1-9(8(16)17-2,15-5-10(12,13)14)6-3-4-7(11)18-6/h3-4,15H,5H2,1-2H3.
What are the key properties of methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate?
methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 330.10 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 104653440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).