2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine

C15H14FN3O — CID 79994596

IUPAC2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine
SMILESCN(Cc1nc2c(N)cccc2o1)c1ccccc1F
InChIInChI=1S/C15H14FN3O/c1-19(12-7-3-2-5-10(12)16)9-14-18-15-11(17)6-4-8-13(15)20-14/h2-8H,9,17H2,1H3
InChIKeyDCYZQRZHBJPTTC-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.19
Rot. Bonds3

About 2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine

2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine (PubChem CID 79994596) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine
PubChem CID79994596
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine
SMILESCN(Cc1nc2c(N)cccc2o1)c1ccccc1F
InChIInChI=1S/C15H14FN3O/c1-19(12-7-3-2-5-10(12)16)9-14-18-15-11(17)6-4-8-13(15)20-14/h2-8H,9,17H2,1H3
InChIKeyDCYZQRZHBJPTTC-UHFFFAOYSA-N
XLogP3.19
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.19
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-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine (CID 79994596) is 2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine is CN(Cc1nc2c(N)cccc2o1)c1ccccc1F.
What is the InChIKey of 2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine?
The InChIKey is DCYZQRZHBJPTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O/c1-19(12-7-3-2-5-10(12)16)9-14-18-15-11(17)6-4-8-13(15)20-14/h2-8H,9,17H2,1H3.
What are the key properties of 2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine?
2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine has a molecular weight of 271.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79994596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).