(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone

C21H15F6NO2 — CID 10310126

IUPAC(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone
SMILESNc1c(C(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)oc2cc3c(cc12)CCCC3
InChIInChI=1S/C21H15F6NO2/c22-20(23,24)12-5-6-13(15(9-12)21(25,26)27)18(29)19-17(28)14-7-10-3-1-2-4-11(10)8-16(14)30-19/h5-9H,1-4,28H2
InChIKeyLTJWPMTXOYGYGO-UHFFFAOYSA-N
MW427.34 g/mol
LogP6.16
Rot. Bonds2

About (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone

(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone (PubChem CID 10310126) has the molecular formula C21H15F6NO2 and a molecular weight of 427.34 g/mol. Its IUPAC name is (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone
PubChem CID10310126
Molecular FormulaC21H15F6NO2
Molecular Weight427.34 g/mol
Exact Mass427.10
IUPAC Name(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone
SMILESNc1c(C(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)oc2cc3c(cc12)CCCC3
InChIInChI=1S/C21H15F6NO2/c22-20(23,24)12-5-6-13(15(9-12)21(25,26)27)18(29)19-17(28)14-7-10-3-1-2-4-11(10)8-16(14)30-19/h5-9H,1-4,28H2
InChIKeyLTJWPMTXOYGYGO-UHFFFAOYSA-N
XLogP6.16
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone (CID 10310126) is (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone is Nc1c(C(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)oc2cc3c(cc12)CCCC3.
What is the InChIKey of (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is LTJWPMTXOYGYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO2/c22-20(23,24)12-5-6-13(15(9-12)21(25,26)27)18(29)19-17(28)14-7-10-3-1-2-4-11(10)8-16(14)30-19/h5-9H,1-4,28H2.
What are the key properties of (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone?
(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 427.34 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-[2,4-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10310126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).