2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline

C18H20FN3O — CID 69089383

IUPAC2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCCN(C[C@H]1COC(c2ccccc2N)=N1)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O/c1-2-22(15-9-7-13(19)8-10-15)11-14-12-23-18(21-14)16-5-3-4-6-17(16)20/h3-10,14H,2,11-12,20H2,1H3/t14-/m0/s1
InChIKeySVVDNRPWXXYUMU-AWEZNQCLSA-N
MW313.38 g/mol
LogP3.08
Rot. Bonds5

About 2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline

2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline (PubChem CID 69089383) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline.

Molecular Properties

Compound Name2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline
PubChem CID69089383
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCCN(C[C@H]1COC(c2ccccc2N)=N1)c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O/c1-2-22(15-9-7-13(19)8-10-15)11-14-12-23-18(21-14)16-5-3-4-6-17(16)20/h3-10,14H,2,11-12,20H2,1H3/t14-/m0/s1
InChIKeySVVDNRPWXXYUMU-AWEZNQCLSA-N
XLogP3.08
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The IUPAC name of 2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline (CID 69089383) is 2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline.
What is the SMILES notation for 2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The canonical SMILES for 2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline is CCN(C[C@H]1COC(c2ccccc2N)=N1)c1ccc(F)cc1.
What is the InChIKey of 2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The InChIKey is SVVDNRPWXXYUMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-2-22(15-9-7-13(19)8-10-15)11-14-12-23-18(21-14)16-5-3-4-6-17(16)20/h3-10,14H,2,11-12,20H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline?
2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline has a molecular weight of 313.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[(N-ethyl-4-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]aniline is sourced from PubChem (CID 69089383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).