6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C11H11F2NO3 — CID 165474137

IUPAC6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESNc1ccc2c(c1)CC(C(=O)O)C(C(F)F)O2
InChIInChI=1S/C11H11F2NO3/c12-10(13)9-7(11(15)16)4-5-3-6(14)1-2-8(5)17-9/h1-3,7,9-10H,4,14H2,(H,15,16)
InChIKeyJBVWSJNMUZPUBY-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.54
Rot. Bonds2

About 6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 165474137) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID165474137
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESNc1ccc2c(c1)CC(C(=O)O)C(C(F)F)O2
InChIInChI=1S/C11H11F2NO3/c12-10(13)9-7(11(15)16)4-5-3-6(14)1-2-8(5)17-9/h1-3,7,9-10H,4,14H2,(H,15,16)
InChIKeyJBVWSJNMUZPUBY-UHFFFAOYSA-N
XLogP1.54
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 165474137) is 6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is Nc1ccc2c(c1)CC(C(=O)O)C(C(F)F)O2.
What is the InChIKey of 6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is JBVWSJNMUZPUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c12-10(13)9-7(11(15)16)4-5-3-6(14)1-2-8(5)17-9/h1-3,7,9-10H,4,14H2,(H,15,16).
What are the key properties of 6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 243.21 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 165474137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).