8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

C14H17F3N2O — CID 175590912

IUPAC8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESCOc1ccc2c(c1)N1CCCC1CN2C(F)C(F)F
InChIInChI=1S/C14H17F3N2O/c1-20-10-4-5-11-12(7-10)18-6-2-3-9(18)8-19(11)14(17)13(15)16/h4-5,7,9,13-14H,2-3,6,8H2,1H3
InChIKeyVPRRQTPBXQXJOJ-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.04
Rot. Bonds3

About 8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (PubChem CID 175590912) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
PubChem CID175590912
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESCOc1ccc2c(c1)N1CCCC1CN2C(F)C(F)F
InChIInChI=1S/C14H17F3N2O/c1-20-10-4-5-11-12(7-10)18-6-2-3-9(18)8-19(11)14(17)13(15)16/h4-5,7,9,13-14H,2-3,6,8H2,1H3
InChIKeyVPRRQTPBXQXJOJ-UHFFFAOYSA-N
XLogP3.04
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (CID 175590912) is 8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is COc1ccc2c(c1)N1CCCC1CN2C(F)C(F)F.
What is the InChIKey of 8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The InChIKey is VPRRQTPBXQXJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-20-10-4-5-11-12(7-10)18-6-2-3-9(18)8-19(11)14(17)13(15)16/h4-5,7,9,13-14H,2-3,6,8H2,1H3.
What are the key properties of 8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline has a molecular weight of 286.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-(1,2,2-trifluoroethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 175590912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).