3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile

C19H17FN2O3 — CID 97212911

IUPAC3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile
SMILESC[C@@H]1C[C@H](Nc2ccc(OCc3cccc(C#N)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H17FN2O3/c1-12-7-17(19(23)25-12)22-15-5-6-18(16(20)9-15)24-11-14-4-2-3-13(8-14)10-21/h2-6,8-9,12,17,22H,7,11H2,1H3/t12-,17+/m1/s1
InChIKeyBROHFMBWPDHMGX-PXAZEXFGSA-N
MW340.35 g/mol
LogP3.39
Rot. Bonds5

About 3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile

3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile (PubChem CID 97212911) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile
PubChem CID97212911
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile
SMILESC[C@@H]1C[C@H](Nc2ccc(OCc3cccc(C#N)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H17FN2O3/c1-12-7-17(19(23)25-12)22-15-5-6-18(16(20)9-15)24-11-14-4-2-3-13(8-14)10-21/h2-6,8-9,12,17,22H,7,11H2,1H3/t12-,17+/m1/s1
InChIKeyBROHFMBWPDHMGX-PXAZEXFGSA-N
XLogP3.39
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile (CID 97212911) is 3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile is C[C@@H]1C[C@H](Nc2ccc(OCc3cccc(C#N)c3)c(F)c2)C(=O)O1.
What is the InChIKey of 3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile?
The InChIKey is BROHFMBWPDHMGX-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-12-7-17(19(23)25-12)22-15-5-6-18(16(20)9-15)24-11-14-4-2-3-13(8-14)10-21/h2-6,8-9,12,17,22H,7,11H2,1H3/t12-,17+/m1/s1.
What are the key properties of 3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile?
3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile has a molecular weight of 340.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 97212911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).