2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine

C16H16FN3O — CID 79999675

IUPAC2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine
SMILESCCN(Cc1nc2ccc(N)cc2o1)c1cccc(F)c1
InChIInChI=1S/C16H16FN3O/c1-2-20(13-5-3-4-11(17)8-13)10-16-19-14-7-6-12(18)9-15(14)21-16/h3-9H,2,10,18H2,1H3
InChIKeyDCHFZBYPPVRGGG-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.58
Rot. Bonds4

About 2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine

2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine (PubChem CID 79999675) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine
PubChem CID79999675
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine
SMILESCCN(Cc1nc2ccc(N)cc2o1)c1cccc(F)c1
InChIInChI=1S/C16H16FN3O/c1-2-20(13-5-3-4-11(17)8-13)10-16-19-14-7-6-12(18)9-15(14)21-16/h3-9H,2,10,18H2,1H3
InChIKeyDCHFZBYPPVRGGG-UHFFFAOYSA-N
XLogP3.58
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.58
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-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine (CID 79999675) is 2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine is CCN(Cc1nc2ccc(N)cc2o1)c1cccc(F)c1.
What is the InChIKey of 2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine?
The InChIKey is DCHFZBYPPVRGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c1-2-20(13-5-3-4-11(17)8-13)10-16-19-14-7-6-12(18)9-15(14)21-16/h3-9H,2,10,18H2,1H3.
What are the key properties of 2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine?
2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine has a molecular weight of 285.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethyl-3-fluoroanilino)methyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79999675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).