3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol

C13H18F2N2O — CID 129057934

IUPAC3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol
SMILESCCCCC(F)(F)C1Nc2ccccc2NC1O
InChIInChI=1S/C13H18F2N2O/c1-2-3-8-13(14,15)11-12(18)17-10-7-5-4-6-9(10)16-11/h4-7,11-12,16-18H,2-3,8H2,1H3
InChIKeyVOUCITANVQDDFI-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.04
Rot. Bonds4

About 3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol

3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol (PubChem CID 129057934) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol.

Molecular Properties

Compound Name3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol
PubChem CID129057934
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol
SMILESCCCCC(F)(F)C1Nc2ccccc2NC1O
InChIInChI=1S/C13H18F2N2O/c1-2-3-8-13(14,15)11-12(18)17-10-7-5-4-6-9(10)16-11/h4-7,11-12,16-18H,2-3,8H2,1H3
InChIKeyVOUCITANVQDDFI-UHFFFAOYSA-N
XLogP3.04
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol?
The IUPAC name of 3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol (CID 129057934) is 3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol.
What is the SMILES notation for 3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol?
The canonical SMILES for 3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol is CCCCC(F)(F)C1Nc2ccccc2NC1O.
What is the InChIKey of 3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol?
The InChIKey is VOUCITANVQDDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-2-3-8-13(14,15)11-12(18)17-10-7-5-4-6-9(10)16-11/h4-7,11-12,16-18H,2-3,8H2,1H3.
What are the key properties of 3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol?
3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol has a molecular weight of 256.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropentyl)-1,2,3,4-tetrahydroquinoxalin-2-ol is sourced from PubChem (CID 129057934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).