ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate

C13H14F3NO2 — CID 138109011

IUPACethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate
SMILESCCOC(=O)C1(N)CCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H14F3NO2/c1-2-19-11(18)12(17)6-5-8-7-9(13(14,15)16)3-4-10(8)12/h3-4,7H,2,5-6,17H2,1H3
InChIKeyFDEMQSLDZHFJII-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.37
Rot. Bonds2

About ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate

ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate (PubChem CID 138109011) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate
PubChem CID138109011
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Nameethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate
SMILESCCOC(=O)C1(N)CCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H14F3NO2/c1-2-19-11(18)12(17)6-5-8-7-9(13(14,15)16)3-4-10(8)12/h3-4,7H,2,5-6,17H2,1H3
InChIKeyFDEMQSLDZHFJII-UHFFFAOYSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Amino-2,3-dihydro-1H-indene-1-carboxylic acid
CID 233810
1-amino-2,3-dihydro-1H-indene-1-carboxylic acid hydrochloride
CID 45792443
Ethyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate
CID 10921653
methyl (2R)-2-amino-3,3-difluoro-2-phenylpropanoate
CID 156775040
ethyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate hydrochloride
CID 11379496
1-Amino-1-indancarboxylic acid methyl ester HCl
CID 13953785
Methyl 2-amino-2-[4-(trifluoromethyl)phenyl]propanoate hydrochloride
CID 137971802
methyl 1-amino-4-fluoro-2,3-dihydro-1H-indene-1-carboxylate hydrochloride
CID 165670355
Ethyl 2-amino-2,3-dihydro-5,6-dimethyl-1H-indene-2-carboxylate
CID 59314176
Methyl 9-amino-2,7-difluorofluorene-9-carboxylate
CID 14789757
(2R)-2-azaniumyl-2-[3-(trifluoromethyl)phenyl]propanoate
CID 28201192
2-Amino-5,6-difluoro-indan-2-carboxylic acid ethyl ester
CID 39977428

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate?
The IUPAC name of ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate (CID 138109011) is ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate is CCOC(=O)C1(N)CCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate?
The InChIKey is FDEMQSLDZHFJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-2-19-11(18)12(17)6-5-8-7-9(13(14,15)16)3-4-10(8)12/h3-4,7H,2,5-6,17H2,1H3.
What are the key properties of ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate?
ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate has a molecular weight of 273.25 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 138109011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).