1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine

C19H22FN3O — CID 139365786

IUPAC1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine
SMILES[H]/N=C/c1cc(NCc2ccccc2)c(F)cc1NC1CCCCO1
InChIInChI=1S/C19H22FN3O/c20-16-11-17(23-19-8-4-5-9-24-19)15(12-21)10-18(16)22-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,19,21-23H,4-5,8-9,13H2/b21-12+
InChIKeyFWHIWXXQKZTBFD-CIAFOILYSA-N
MW327.40 g/mol
LogP4.37
Rot. Bonds6

About 1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine

1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine (PubChem CID 139365786) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine
PubChem CID139365786
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine
SMILES[H]/N=C/c1cc(NCc2ccccc2)c(F)cc1NC1CCCCO1
InChIInChI=1S/C19H22FN3O/c20-16-11-17(23-19-8-4-5-9-24-19)15(12-21)10-18(16)22-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,19,21-23H,4-5,8-9,13H2/b21-12+
InChIKeyFWHIWXXQKZTBFD-CIAFOILYSA-N
XLogP4.37
TPSA57.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine?
The IUPAC name of 1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine (CID 139365786) is 1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine is [H]/N=C/c1cc(NCc2ccccc2)c(F)cc1NC1CCCCO1.
What is the InChIKey of 1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine?
The InChIKey is FWHIWXXQKZTBFD-CIAFOILYSA-N. The full InChI is InChI=1S/C19H22FN3O/c20-16-11-17(23-19-8-4-5-9-24-19)15(12-21)10-18(16)22-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,19,21-23H,4-5,8-9,13H2/b21-12+.
What are the key properties of 1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine?
1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine has a molecular weight of 327.40 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 139365786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).