[2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane

C13H13F2N2OP — CID 166811323

IUPAC[2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane
SMILESCC1(C)C[C@@H]1c1noc(-c2c(F)ccc(F)c2P)n1
InChIInChI=1S/C13H13F2N2OP/c1-13(2)5-6(13)11-16-12(18-17-11)9-7(14)3-4-8(15)10(9)19/h3-4,6H,5,19H2,1-2H3/t6-/m1/s1
InChIKeyIXCCBNKKJLWLDG-ZCFIWIBFSA-N
MW282.23 g/mol
LogP3.03
Rot. Bonds2

About [2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane

[2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane (PubChem CID 166811323) has the molecular formula C13H13F2N2OP and a molecular weight of 282.23 g/mol. Its IUPAC name is [2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane.

Molecular Properties

Compound Name[2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane
PubChem CID166811323
Molecular FormulaC13H13F2N2OP
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name[2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane
SMILESCC1(C)C[C@@H]1c1noc(-c2c(F)ccc(F)c2P)n1
InChIInChI=1S/C13H13F2N2OP/c1-13(2)5-6(13)11-16-12(18-17-11)9-7(14)3-4-8(15)10(9)19/h3-4,6H,5,19H2,1-2H3/t6-/m1/s1
InChIKeyIXCCBNKKJLWLDG-ZCFIWIBFSA-N
XLogP3.03
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane?
The IUPAC name of [2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane (CID 166811323) is [2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane.
What is the SMILES notation for [2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane?
The canonical SMILES for [2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane is CC1(C)C[C@@H]1c1noc(-c2c(F)ccc(F)c2P)n1.
What is the InChIKey of [2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane?
The InChIKey is IXCCBNKKJLWLDG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H13F2N2OP/c1-13(2)5-6(13)11-16-12(18-17-11)9-7(14)3-4-8(15)10(9)19/h3-4,6H,5,19H2,1-2H3/t6-/m1/s1.
What are the key properties of [2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane?
[2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane has a molecular weight of 282.23 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(1S)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-5-yl]-3,6-difluorophenyl]phosphane is sourced from PubChem (CID 166811323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).