ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate

C9H10F3NO3 — CID 56971831

IUPACethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc([C@H](N)C(F)(F)F)o1
InChIInChI=1S/C9H10F3NO3/c1-2-15-8(14)6-4-3-5(16-6)7(13)9(10,11)12/h3-4,7H,2,13H2,1H3/t7-/m0/s1
InChIKeyGHTHTECXLLWAKQ-ZETCQYMHSA-N
MW237.18 g/mol
LogP2.02
Rot. Bonds3

About ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate

ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate (PubChem CID 56971831) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate
PubChem CID56971831
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Nameethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc([C@H](N)C(F)(F)F)o1
InChIInChI=1S/C9H10F3NO3/c1-2-15-8(14)6-4-3-5(16-6)7(13)9(10,11)12/h3-4,7H,2,13H2,1H3/t7-/m0/s1
InChIKeyGHTHTECXLLWAKQ-ZETCQYMHSA-N
XLogP2.02
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate
CID 59336416
ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane
CID 126477205
ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate
CID 12992035
ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate
CID 146010164
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083
ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride
CID 171250473
3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium
CID 22299463
zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride
CID 57349193
ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate
CID 171246277
ethyl (3R)-3-amino-3-(5-chlorofuran-2-yl)-2,2-difluoropropanoate;hydrochloride
CID 171244142

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate (CID 56971831) is ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate is CCOC(=O)c1ccc([C@H](N)C(F)(F)F)o1.
What is the InChIKey of ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate?
The InChIKey is GHTHTECXLLWAKQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-2-15-8(14)6-4-3-5(16-6)7(13)9(10,11)12/h3-4,7H,2,13H2,1H3/t7-/m0/s1.
What are the key properties of ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate?
ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate is sourced from PubChem (CID 56971831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).