4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine

C18H20FN3O — CID 67271526

IUPAC4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCc1ccc(N(Cc2ccccc2)CC2COC(N)=N2)c(F)c1
InChIInChI=1S/C18H20FN3O/c1-13-7-8-17(16(19)9-13)22(10-14-5-3-2-4-6-14)11-15-12-23-18(20)21-15/h2-9,15H,10-12H2,1H3,(H2,20,21)
InChIKeyVMPVUZYZOCRCMQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.85
Rot. Bonds5

About 4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine

4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67271526) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67271526
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCc1ccc(N(Cc2ccccc2)CC2COC(N)=N2)c(F)c1
InChIInChI=1S/C18H20FN3O/c1-13-7-8-17(16(19)9-13)22(10-14-5-3-2-4-6-14)11-15-12-23-18(20)21-15/h2-9,15H,10-12H2,1H3,(H2,20,21)
InChIKeyVMPVUZYZOCRCMQ-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of 4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67271526) is 4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for 4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for 4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is Cc1ccc(N(Cc2ccccc2)CC2COC(N)=N2)c(F)c1.
What is the InChIKey of 4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is VMPVUZYZOCRCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-13-7-8-17(16(19)9-13)22(10-14-5-3-2-4-6-14)11-15-12-23-18(20)21-15/h2-9,15H,10-12H2,1H3,(H2,20,21).
What are the key properties of 4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 313.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-benzyl-2-fluoro-4-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67271526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).