N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine

C20H18F3N3O — CID 129201788

IUPACN,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine
SMILESCCN(CC)c1nc2c(ccc3cc(-c4ccc(C(F)(F)F)cc4)[nH]c32)o1
InChIInChI=1S/C20H18F3N3O/c1-3-26(4-2)19-25-18-16(27-19)10-7-13-11-15(24-17(13)18)12-5-8-14(9-6-12)20(21,22)23/h5-11,24H,3-4H2,1-2H3
InChIKeySLIVIWQVZNRRIB-UHFFFAOYSA-N
MW373.38 g/mol
LogP5.84
Rot. Bonds4

About N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine

N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine (PubChem CID 129201788) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine.

Molecular Properties

Compound NameN,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine
PubChem CID129201788
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC NameN,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine
SMILESCCN(CC)c1nc2c(ccc3cc(-c4ccc(C(F)(F)F)cc4)[nH]c32)o1
InChIInChI=1S/C20H18F3N3O/c1-3-26(4-2)19-25-18-16(27-19)10-7-13-11-15(24-17(13)18)12-5-8-14(9-6-12)20(21,22)23/h5-11,24H,3-4H2,1-2H3
InChIKeySLIVIWQVZNRRIB-UHFFFAOYSA-N
XLogP5.84
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine?
The IUPAC name of N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine (CID 129201788) is N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine.
What is the SMILES notation for N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine?
The canonical SMILES for N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine is CCN(CC)c1nc2c(ccc3cc(-c4ccc(C(F)(F)F)cc4)[nH]c32)o1.
What is the InChIKey of N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine?
The InChIKey is SLIVIWQVZNRRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-3-26(4-2)19-25-18-16(27-19)10-7-13-11-15(24-17(13)18)12-5-8-14(9-6-12)20(21,22)23/h5-11,24H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine?
N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine has a molecular weight of 373.38 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-7-[4-(trifluoromethyl)phenyl]-8H-pyrrolo[2,3-e][1,3]benzoxazol-2-amine is sourced from PubChem (CID 129201788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).