2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile

C18H13F3N2O2 — CID 15068459

IUPAC2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile
SMILESCCC(C#N)(c1ccc(N=C=O)cc1F)c1ccccc1OC(F)F
InChIInChI=1S/C18H13F3N2O2/c1-2-18(10-22,13-8-7-12(23-11-24)9-15(13)19)14-5-3-4-6-16(14)25-17(20)21/h3-9,17H,2H2,1H3
InChIKeyPZEJEYWWNCDQHQ-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.61
Rot. Bonds6

About 2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile

2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile (PubChem CID 15068459) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile
PubChem CID15068459
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile
SMILESCCC(C#N)(c1ccc(N=C=O)cc1F)c1ccccc1OC(F)F
InChIInChI=1S/C18H13F3N2O2/c1-2-18(10-22,13-8-7-12(23-11-24)9-15(13)19)14-5-3-4-6-16(14)25-17(20)21/h3-9,17H,2H2,1H3
InChIKeyPZEJEYWWNCDQHQ-UHFFFAOYSA-N
XLogP4.61
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile?
The IUPAC name of 2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile (CID 15068459) is 2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile.
What is the SMILES notation for 2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile?
The canonical SMILES for 2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile is CCC(C#N)(c1ccc(N=C=O)cc1F)c1ccccc1OC(F)F.
What is the InChIKey of 2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile?
The InChIKey is PZEJEYWWNCDQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-2-18(10-22,13-8-7-12(23-11-24)9-15(13)19)14-5-3-4-6-16(14)25-17(20)21/h3-9,17H,2H2,1H3.
What are the key properties of 2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile?
2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile has a molecular weight of 346.31 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)phenyl]-2-(2-fluoro-4-isocyanatophenyl)butanenitrile is sourced from PubChem (CID 15068459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).