2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid

C12H12F3NO3 — CID 114746833

IUPAC2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid
SMILESNC(C(=O)O)(c1cccc2c1OCCC2)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)11(16,10(17)18)8-5-1-3-7-4-2-6-19-9(7)8/h1,3,5H,2,4,6,16H2,(H,17,18)
InChIKeyCCUFHQPWKNQNBW-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.81
Rot. Bonds2

About 2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid

2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid (PubChem CID 114746833) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid
PubChem CID114746833
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid
SMILESNC(C(=O)O)(c1cccc2c1OCCC2)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)11(16,10(17)18)8-5-1-3-7-4-2-6-19-9(7)8/h1,3,5H,2,4,6,16H2,(H,17,18)
InChIKeyCCUFHQPWKNQNBW-UHFFFAOYSA-N
XLogP1.81
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-2H-chromen-8-yl)-2-fluoro-3,3-dimethylbutan-1-amine
CID 114747718
1-(3,4-dihydro-2H-chromen-8-yl)-1-(2-methylphenyl)ethanamine
CID 114743820
1-amino-2-(3,4-dihydro-2H-chromen-8-yl)butan-2-ol
CID 114743669
3-(3,4-dihydro-2H-chromen-8-yl)-3-methylbutan-1-amine
CID 114747537
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
2-amino-1-(3,4-dihydro-2H-chromen-8-yl)-2-methylbutan-1-one
CID 114747981
7-fluoro-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 22404817
4-(3,4-dihydro-2H-chromen-8-yl)-5,5,5-trifluoro-2,4-dimethyl-1-quinolin-4-ylpentan-2-ol
CID 69370929
(2R)-2-amino-1-(3,4-dihydro-2H-chromen-8-yl)-2-phenylethanone
CID 104952320
1-(3,4-dihydro-2H-chromen-8-yl)-1-piperidin-3-ylethanol
CID 114743230
1-(3,4-dihydro-2H-chromen-8-yl)-1-(furan-3-yl)ethanol
CID 114743643
2-(2,3-dihydro-1-benzofuran-7-yl)-2-fluoro-2-phenylethanamine
CID 114747716

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid (CID 114746833) is 2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid is NC(C(=O)O)(c1cccc2c1OCCC2)C(F)(F)F.
What is the InChIKey of 2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid?
The InChIKey is CCUFHQPWKNQNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)11(16,10(17)18)8-5-1-3-7-4-2-6-19-9(7)8/h1,3,5H,2,4,6,16H2,(H,17,18).
What are the key properties of 2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid?
2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid has a molecular weight of 275.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3,4-dihydro-2H-chromen-8-yl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 114746833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).