5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine

C18H16FN3O — CID 158141915

IUPAC5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine
SMILESC/N=C(\C)c1cccc(-c2cnc(Nc3ccc(F)cc3)o2)c1
InChIInChI=1S/C18H16FN3O/c1-12(20-2)13-4-3-5-14(10-13)17-11-21-18(23-17)22-16-8-6-15(19)7-9-16/h3-11H,1-2H3,(H,21,22)/b20-12+
InChIKeyHINHNWWSKYJEIP-UDWIEESQSA-N
MW309.34 g/mol
LogP4.66
Rot. Bonds4

About 5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine

5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine (PubChem CID 158141915) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine.

Molecular Properties

Compound Name5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine
PubChem CID158141915
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine
SMILESC/N=C(\C)c1cccc(-c2cnc(Nc3ccc(F)cc3)o2)c1
InChIInChI=1S/C18H16FN3O/c1-12(20-2)13-4-3-5-14(10-13)17-11-21-18(23-17)22-16-8-6-15(19)7-9-16/h3-11H,1-2H3,(H,21,22)/b20-12+
InChIKeyHINHNWWSKYJEIP-UDWIEESQSA-N
XLogP4.66
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine?
The IUPAC name of 5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine (CID 158141915) is 5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine.
What is the SMILES notation for 5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine?
The canonical SMILES for 5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine is C/N=C(\C)c1cccc(-c2cnc(Nc3ccc(F)cc3)o2)c1.
What is the InChIKey of 5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine?
The InChIKey is HINHNWWSKYJEIP-UDWIEESQSA-N. The full InChI is InChI=1S/C18H16FN3O/c1-12(20-2)13-4-3-5-14(10-13)17-11-21-18(23-17)22-16-8-6-15(19)7-9-16/h3-11H,1-2H3,(H,21,22)/b20-12+.
What are the key properties of 5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine?
5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine has a molecular weight of 309.34 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(C,N-dimethylcarbonimidoyl)phenyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine is sourced from PubChem (CID 158141915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).