4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile

C15H10FN3O — CID 63359756

IUPAC4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNc2nc3ccccc3o2)c(F)c1
InChIInChI=1S/C15H10FN3O/c16-12-7-10(8-17)5-6-11(12)9-18-15-19-13-3-1-2-4-14(13)20-15/h1-7H,9H2,(H,18,19)
InChIKeyQSDAOGDAEBQFNQ-UHFFFAOYSA-N
MW267.26 g/mol
LogP3.45
Rot. Bonds3

About 4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile

4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile (PubChem CID 63359756) has the molecular formula C15H10FN3O and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile
PubChem CID63359756
Molecular FormulaC15H10FN3O
Molecular Weight267.26 g/mol
Exact Mass267.08
IUPAC Name4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNc2nc3ccccc3o2)c(F)c1
InChIInChI=1S/C15H10FN3O/c16-12-7-10(8-17)5-6-11(12)9-18-15-19-13-3-1-2-4-14(13)20-15/h1-7H,9H2,(H,18,19)
InChIKeyQSDAOGDAEBQFNQ-UHFFFAOYSA-N
XLogP3.45
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile (CID 63359756) is 4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile is N#Cc1ccc(CNc2nc3ccccc3o2)c(F)c1.
What is the InChIKey of 4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile?
The InChIKey is QSDAOGDAEBQFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O/c16-12-7-10(8-17)5-6-11(12)9-18-15-19-13-3-1-2-4-14(13)20-15/h1-7H,9H2,(H,18,19).
What are the key properties of 4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile?
4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile has a molecular weight of 267.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 63359756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).