2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C14H16F3NO3 — CID 79788898

IUPAC2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCC1OCCc2ccccc21)(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-13(12(19)20,14(15,16)17)18-8-11-10-5-3-2-4-9(10)6-7-21-11/h2-5,11,18H,6-8H2,1H3,(H,19,20)
InChIKeyKWVHGQSFNKGCFF-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.30
Rot. Bonds4

About 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788898) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788898
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCC1OCCc2ccccc21)(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-13(12(19)20,14(15,16)17)18-8-11-10-5-3-2-4-9(10)6-7-21-11/h2-5,11,18H,6-8H2,1H3,(H,19,20)
InChIKeyKWVHGQSFNKGCFF-UHFFFAOYSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788898) is 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NCC1OCCc2ccccc21)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KWVHGQSFNKGCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(12(19)20,14(15,16)17)18-8-11-10-5-3-2-4-9(10)6-7-21-11/h2-5,11,18H,6-8H2,1H3,(H,19,20).
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).