2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline

C20H17F5N2O — CID 139985832

IUPAC2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline
SMILESCC(C)C1COC(C=C(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)=N1
InChIInChI=1S/C20H17F5N2O/c1-10(2)13-9-28-14(26-13)8-12(11-6-4-3-5-7-11)27-20-18(24)16(22)15(21)17(23)19(20)25/h3-8,10,13,27H,9H2,1-2H3
InChIKeyRKZLOMQOHFARSC-UHFFFAOYSA-N
MW396.36 g/mol
LogP5.29
Rot. Bonds5

About 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline

2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline (PubChem CID 139985832) has the molecular formula C20H17F5N2O and a molecular weight of 396.36 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline
PubChem CID139985832
Molecular FormulaC20H17F5N2O
Molecular Weight396.36 g/mol
Exact Mass396.13
IUPAC Name2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline
SMILESCC(C)C1COC(C=C(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)=N1
InChIInChI=1S/C20H17F5N2O/c1-10(2)13-9-28-14(26-13)8-12(11-6-4-3-5-7-11)27-20-18(24)16(22)15(21)17(23)19(20)25/h3-8,10,13,27H,9H2,1-2H3
InChIKeyRKZLOMQOHFARSC-UHFFFAOYSA-N
XLogP5.29
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline (CID 139985832) is 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline is CC(C)C1COC(C=C(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)=N1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?
The InChIKey is RKZLOMQOHFARSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O/c1-10(2)13-9-28-14(26-13)8-12(11-6-4-3-5-7-11)27-20-18(24)16(22)15(21)17(23)19(20)25/h3-8,10,13,27H,9H2,1-2H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?
2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline has a molecular weight of 396.36 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline is sourced from PubChem (CID 139985832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).