2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole

C17H11F3N2O — CID 129201808

IUPAC2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole
SMILESCc1nc2c(ccc3cc(-c4ccc(C(F)(F)F)cc4)[nH]c32)o1
InChIInChI=1S/C17H11F3N2O/c1-9-21-16-14(23-9)7-4-11-8-13(22-15(11)16)10-2-5-12(6-3-10)17(18,19)20/h2-8,22H,1H3
InChIKeyKTLVCBYVEZIBTE-UHFFFAOYSA-N
MW316.28 g/mol
LogP5.30
Rot. Bonds1

About 2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole

2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole (PubChem CID 129201808) has the molecular formula C17H11F3N2O and a molecular weight of 316.28 g/mol. Its IUPAC name is 2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole
PubChem CID129201808
Molecular FormulaC17H11F3N2O
Molecular Weight316.28 g/mol
Exact Mass316.08
IUPAC Name2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole
SMILESCc1nc2c(ccc3cc(-c4ccc(C(F)(F)F)cc4)[nH]c32)o1
InChIInChI=1S/C17H11F3N2O/c1-9-21-16-14(23-9)7-4-11-8-13(22-15(11)16)10-2-5-12(6-3-10)17(18,19)20/h2-8,22H,1H3
InChIKeyKTLVCBYVEZIBTE-UHFFFAOYSA-N
XLogP5.30
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.28
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole?
The IUPAC name of 2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole (CID 129201808) is 2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole.
What is the SMILES notation for 2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole?
The canonical SMILES for 2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole is Cc1nc2c(ccc3cc(-c4ccc(C(F)(F)F)cc4)[nH]c32)o1.
What is the InChIKey of 2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole?
The InChIKey is KTLVCBYVEZIBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O/c1-9-21-16-14(23-9)7-4-11-8-13(22-15(11)16)10-2-5-12(6-3-10)17(18,19)20/h2-8,22H,1H3.
What are the key properties of 2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole?
2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole has a molecular weight of 316.28 g/mol, XLogP of 5.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazole is sourced from PubChem (CID 129201808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).