(3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone

C19H12Cl2F3NO2 — CID 58759607

IUPAC(3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone
SMILESNc1c(C(=O)c2c(Cl)cc(C(F)(F)F)cc2Cl)oc2cc3c(cc12)CCC3
InChIInChI=1S/C19H12Cl2F3NO2/c20-12-6-10(19(22,23)24)7-13(21)15(12)17(26)18-16(25)11-4-8-2-1-3-9(8)5-14(11)27-18/h4-7H,1-3,25H2
InChIKeyCQJJHYIHPTYLGF-UHFFFAOYSA-N
MW414.21 g/mol
LogP6.06
Rot. Bonds2

About (3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone

(3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 58759607) has the molecular formula C19H12Cl2F3NO2 and a molecular weight of 414.21 g/mol. Its IUPAC name is (3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone
PubChem CID58759607
Molecular FormulaC19H12Cl2F3NO2
Molecular Weight414.21 g/mol
Exact Mass413.02
IUPAC Name(3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone
SMILESNc1c(C(=O)c2c(Cl)cc(C(F)(F)F)cc2Cl)oc2cc3c(cc12)CCC3
InChIInChI=1S/C19H12Cl2F3NO2/c20-12-6-10(19(22,23)24)7-13(21)15(12)17(26)18-16(25)11-4-8-2-1-3-9(8)5-14(11)27-18/h4-7H,1-3,25H2
InChIKeyCQJJHYIHPTYLGF-UHFFFAOYSA-N
XLogP6.06
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone (CID 58759607) is (3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone is Nc1c(C(=O)c2c(Cl)cc(C(F)(F)F)cc2Cl)oc2cc3c(cc12)CCC3.
What is the InChIKey of (3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CQJJHYIHPTYLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3NO2/c20-12-6-10(19(22,23)24)7-13(21)15(12)17(26)18-16(25)11-4-8-2-1-3-9(8)5-14(11)27-18/h4-7H,1-3,25H2.
What are the key properties of (3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone?
(3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 414.21 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58759607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).