(2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium

C13H12F2NO2+ — CID 59314295

IUPAC(2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
SMILESC#[N+]C1(C(=O)OCC)Cc2ccc(F)c(F)c2C1
InChIInChI=1S/C13H12F2NO2/c1-3-18-12(17)13(16-2)6-8-4-5-10(14)11(15)9(8)7-13/h2,4-5H,3,6-7H2,1H3/q+1
InChIKeyTUDJEYPJBNORIQ-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.33
Rot. Bonds2

About (2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium

(2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium (PubChem CID 59314295) has the molecular formula C13H12F2NO2+ and a molecular weight of 252.24 g/mol. Its IUPAC name is (2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium.

Molecular Properties

Compound Name(2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
PubChem CID59314295
Molecular FormulaC13H12F2NO2+
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name(2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
SMILESC#[N+]C1(C(=O)OCC)Cc2ccc(F)c(F)c2C1
InChIInChI=1S/C13H12F2NO2/c1-3-18-12(17)13(16-2)6-8-4-5-10(14)11(15)9(8)7-13/h2,4-5H,3,6-7H2,1H3/q+1
InChIKeyTUDJEYPJBNORIQ-UHFFFAOYSA-N
XLogP2.33
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate hydrochloride
CID 45074056
Ethyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate
CID 10921653
ethyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate hydrochloride
CID 11379496
methyl 1-amino-4-fluoro-2,3-dihydro-1H-indene-1-carboxylate hydrochloride
CID 165670355
Ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate
CID 10846344
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
2-Amino-5,6-difluoro-indan-2-carboxylic acid ethyl ester
CID 39977428
Methyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate
CID 45074057
2-Amino-5,6-difluoro-indane-2-carboxylic acid
CID 54776309
2-Aminoindan-2-acetic acid ethyl ester
CID 57443998
(2-Benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium
CID 58852263

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium?
The IUPAC name of (2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium (CID 59314295) is (2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium.
What is the SMILES notation for (2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium?
The canonical SMILES for (2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium is C#[N+]C1(C(=O)OCC)Cc2ccc(F)c(F)c2C1.
What is the InChIKey of (2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium?
The InChIKey is TUDJEYPJBNORIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2NO2/c1-3-18-12(17)13(16-2)6-8-4-5-10(14)11(15)9(8)7-13/h2,4-5H,3,6-7H2,1H3/q+1.
What are the key properties of (2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium?
(2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium has a molecular weight of 252.24 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium is sourced from PubChem (CID 59314295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).