3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

C11H18F2NO3P — CID 58060793

IUPAC3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
SMILES[2H]C[C@H]1OC[C@@H](C)C(F)(F)C1OP(C)OCCC#N
InChIInChI=1S/C11H18F2NO3P/c1-8-7-15-9(2)10(11(8,12)13)17-18(3)16-6-4-5-14/h8-10H,4,6-7H2,1-3H3/t8-,9-,10?,18?/m1/s1/i2D
InChIKeySBESDBXBXPKZLX-UTXDFBTLSA-N
MW282.25 g/mol
LogP2.93
Rot. Bonds6

About 3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (PubChem CID 58060793) has the molecular formula C11H18F2NO3P and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
PubChem CID58060793
Molecular FormulaC11H18F2NO3P
Molecular Weight282.25 g/mol
Exact Mass282.11
IUPAC Name3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
SMILES[2H]C[C@H]1OC[C@@H](C)C(F)(F)C1OP(C)OCCC#N
InChIInChI=1S/C11H18F2NO3P/c1-8-7-15-9(2)10(11(8,12)13)17-18(3)16-6-4-5-14/h8-10H,4,6-7H2,1-3H3/t8-,9-,10?,18?/m1/s1/i2D
InChIKeySBESDBXBXPKZLX-UTXDFBTLSA-N
XLogP2.93
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (CID 58060793) is 3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is [2H]C[C@H]1OC[C@@H](C)C(F)(F)C1OP(C)OCCC#N.
What is the InChIKey of 3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The InChIKey is SBESDBXBXPKZLX-UTXDFBTLSA-N. The full InChI is InChI=1S/C11H18F2NO3P/c1-8-7-15-9(2)10(11(8,12)13)17-18(3)16-6-4-5-14/h8-10H,4,6-7H2,1-3H3/t8-,9-,10?,18?/m1/s1/i2D.
What are the key properties of 3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile has a molecular weight of 282.25 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is sourced from PubChem (CID 58060793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).