(2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate

C23H18F3NO2 — CID 57241767

IUPAC(2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESNC1Cc2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H18F3NO2/c24-23(25,26)17-8-5-14(6-9-17)20-3-1-2-4-21(20)22(28)29-19-10-7-15-11-18(27)12-16(15)13-19/h1-10,13,18H,11-12,27H2
InChIKeyCQAQQWAHSDMIJB-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.02
Rot. Bonds3

About (2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate

(2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 57241767) has the molecular formula C23H18F3NO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is (2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name(2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID57241767
Molecular FormulaC23H18F3NO2
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name(2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESNC1Cc2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H18F3NO2/c24-23(25,26)17-8-5-14(6-9-17)20-3-1-2-4-21(20)22(28)29-19-10-7-15-11-18(27)12-16(15)13-19/h1-10,13,18H,11-12,27H2
InChIKeyCQAQQWAHSDMIJB-UHFFFAOYSA-N
XLogP5.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-3-(4-benzyloxy-phenyl)-1-(4-trifluoromethyl-phenyl)-propan-1-one
CID 11741633
[4-(2-Aminoethyl)phenyl] naphthalene-2-carboxylate
CID 49862114
[4-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-(4-fluorophenyl)methanone
CID 18661278
[4-[(2-amino-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-(4-fluorophenyl)methanone
CID 19075618
[3-(2-Aminopropyl)-4-fluorophenyl] 3,5-bis(trifluoromethyl)benzoate
CID 21063188
(2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57132659
[2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57139439
2-Amino-1-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
CID 57853751
methyl 2-[3-[2-[(S)-amino(2,3-dihydro-1H-inden-1-yl)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606713
methyl 2-[3-[2-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66607102
methyl 2-[3-[2-[(R)-amino(2,3-dihydro-1H-inden-1-yl)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66607231
(4-fluorophenyl)-[2-[[2-(methylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]methanone
CID 67646797

Frequently Asked Questions

What is the IUPAC name of (2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of (2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate (CID 57241767) is (2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for (2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for (2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate is NC1Cc2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of (2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is CQAQQWAHSDMIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO2/c24-23(25,26)17-8-5-14(6-9-17)20-3-1-2-4-21(20)22(28)29-19-10-7-15-11-18(27)12-16(15)13-19/h1-10,13,18H,11-12,27H2.
What are the key properties of (2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate?
(2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 397.40 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 57241767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).