3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid

C20H14F3NO3 — CID 166887745

IUPAC3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid
SMILESNC1Cc2cc(C(=O)O)c3ccccc3c2OC1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H14F3NO3/c21-14-8-16(23)15(22)7-13(14)19-17(24)6-9-5-12(20(25)26)10-3-1-2-4-11(10)18(9)27-19/h1-5,7-8,17,19H,6,24H2,(H,25,26)
InChIKeyPCBSQRBEZQEWPW-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.96
Rot. Bonds2

About 3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid

3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid (PubChem CID 166887745) has the molecular formula C20H14F3NO3 and a molecular weight of 373.33 g/mol. Its IUPAC name is 3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid
PubChem CID166887745
Molecular FormulaC20H14F3NO3
Molecular Weight373.33 g/mol
Exact Mass373.09
IUPAC Name3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid
SMILESNC1Cc2cc(C(=O)O)c3ccccc3c2OC1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H14F3NO3/c21-14-8-16(23)15(22)7-13(14)19-17(24)6-9-5-12(20(25)26)10-3-1-2-4-11(10)18(9)27-19/h1-5,7-8,17,19H,6,24H2,(H,25,26)
InChIKeyPCBSQRBEZQEWPW-UHFFFAOYSA-N
XLogP3.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid?
The IUPAC name of 3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid (CID 166887745) is 3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid.
What is the SMILES notation for 3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid?
The canonical SMILES for 3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid is NC1Cc2cc(C(=O)O)c3ccccc3c2OC1c1cc(F)c(F)cc1F.
What is the InChIKey of 3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid?
The InChIKey is PCBSQRBEZQEWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO3/c21-14-8-16(23)15(22)7-13(14)19-17(24)6-9-5-12(20(25)26)10-3-1-2-4-11(10)18(9)27-19/h1-5,7-8,17,19H,6,24H2,(H,25,26).
What are the key properties of 3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid?
3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid has a molecular weight of 373.33 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene-6-carboxylic acid is sourced from PubChem (CID 166887745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).