[6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate

C11H8F3NO4 — CID 70004004

IUPAC[6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
SMILESNc1ccc2c(c1)C=C(OC(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)9-8(19-10(16)17)4-5-3-6(15)1-2-7(5)18-9/h1-4,9H,15H2,(H,16,17)
InChIKeyMDZNNRDKTVYUTG-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.63
Rot. Bonds1

About [6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate

[6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate (PubChem CID 70004004) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is [6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
PubChem CID70004004
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name[6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
SMILESNc1ccc2c(c1)C=C(OC(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)9-8(19-10(16)17)4-5-3-6(15)1-2-7(5)18-9/h1-4,9H,15H2,(H,16,17)
InChIKeyMDZNNRDKTVYUTG-UHFFFAOYSA-N
XLogP2.63
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
CID 70002712
[6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
CID 70001986
[6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
CID 70003025
6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 138479110
6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 162257944
(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54513165
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155200352
4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 72991635

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The IUPAC name of [6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate (CID 70004004) is [6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The canonical SMILES for [6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate is Nc1ccc2c(c1)C=C(OC(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of [6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The InChIKey is MDZNNRDKTVYUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c12-11(13,14)9-8(19-10(16)17)4-5-3-6(15)1-2-7(5)18-9/h1-4,9H,15H2,(H,16,17).
What are the key properties of [6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
[6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate has a molecular weight of 275.18 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate is sourced from PubChem (CID 70004004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).