2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid

C20H14F3NO3 — CID 130392098

IUPAC2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid
SMILESNC1Cc2c(ccc3cc(C(=O)O)ccc23)OC1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H14F3NO3/c21-14-8-16(23)15(22)6-13(14)19-17(24)7-12-11-3-1-10(20(25)26)5-9(11)2-4-18(12)27-19/h1-6,8,17,19H,7,24H2,(H,25,26)
InChIKeyKJKNMZOEJYGGEN-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.96
Rot. Bonds2

About 2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid

2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid (PubChem CID 130392098) has the molecular formula C20H14F3NO3 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid
PubChem CID130392098
Molecular FormulaC20H14F3NO3
Molecular Weight373.33 g/mol
Exact Mass373.09
IUPAC Name2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid
SMILESNC1Cc2c(ccc3cc(C(=O)O)ccc23)OC1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H14F3NO3/c21-14-8-16(23)15(22)6-13(14)19-17(24)7-12-11-3-1-10(20(25)26)5-9(11)2-4-18(12)27-19/h1-6,8,17,19H,7,24H2,(H,25,26)
InChIKeyKJKNMZOEJYGGEN-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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Related Compounds

(2S,3R)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
CID 130385251
(2S,3R)-2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid
CID 130391978
(2R,3S)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
CID 132055397
(2R,3S)-8-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
CID 134140856
3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
CID 130385238
[2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-8-yl] formate
CID 132069337
2-Naphthylcarbonyl
CID 72699276
2-fluoro-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 71730606
LNP1892 hydrochloride
CID 117844456
2-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 117844545
2-methyl-5-[(2S,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 117844623
4-methyl-3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 117844755

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid?
The IUPAC name of 2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid (CID 130392098) is 2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid.
What is the SMILES notation for 2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid?
The canonical SMILES for 2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid is NC1Cc2c(ccc3cc(C(=O)O)ccc23)OC1c1cc(F)c(F)cc1F.
What is the InChIKey of 2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid?
The InChIKey is KJKNMZOEJYGGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO3/c21-14-8-16(23)15(22)6-13(14)19-17(24)7-12-11-3-1-10(20(25)26)5-9(11)2-4-18(12)27-19/h1-6,8,17,19H,7,24H2,(H,25,26).
What are the key properties of 2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid?
2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-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 2-amino-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carboxylic acid is sourced from PubChem (CID 130392098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).