5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

C16H19FN2O2 — CID 145199654

IUPAC5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCCO)ccc1NC1CCCCO1
InChIInChI=1S/C16H19FN2O2/c17-16(18)13-11-12(5-1-3-9-20)7-8-14(13)19-15-6-2-4-10-21-15/h7-8,11,15,18-20H,2-4,6,9-10H2/b18-16-
InChIKeyNCFFHWNFMOZQDS-VLGSPTGOSA-N
MW290.34 g/mol
LogP2.65
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (PubChem CID 145199654) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
PubChem CID145199654
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCCO)ccc1NC1CCCCO1
InChIInChI=1S/C16H19FN2O2/c17-16(18)13-11-12(5-1-3-9-20)7-8-14(13)19-15-6-2-4-10-21-15/h7-8,11,15,18-20H,2-4,6,9-10H2/b18-16-
InChIKeyNCFFHWNFMOZQDS-VLGSPTGOSA-N
XLogP2.65
TPSA65.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (CID 145199654) is 5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(C#CCCO)ccc1NC1CCCCO1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The InChIKey is NCFFHWNFMOZQDS-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H19FN2O2/c17-16(18)13-11-12(5-1-3-9-20)7-8-14(13)19-15-6-2-4-10-21-15/h7-8,11,15,18-20H,2-4,6,9-10H2/b18-16-.
What are the key properties of 5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride has a molecular weight of 290.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is sourced from PubChem (CID 145199654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).