2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile

C15H15F2NO3 — CID 81330451

IUPAC2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile
SMILESCC1CCC(C(=O)C(C#N)c2ccc(OC(F)F)cc2)O1
InChIInChI=1S/C15H15F2NO3/c1-9-2-7-13(20-9)14(19)12(8-18)10-3-5-11(6-4-10)21-15(16)17/h3-6,9,12-13,15H,2,7H2,1H3
InChIKeyYKTHIRUNTIJUCH-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.03
Rot. Bonds5

About 2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile

2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile (PubChem CID 81330451) has the molecular formula C15H15F2NO3 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile
PubChem CID81330451
Molecular FormulaC15H15F2NO3
Molecular Weight295.29 g/mol
Exact Mass295.10
IUPAC Name2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile
SMILESCC1CCC(C(=O)C(C#N)c2ccc(OC(F)F)cc2)O1
InChIInChI=1S/C15H15F2NO3/c1-9-2-7-13(20-9)14(19)12(8-18)10-3-5-11(6-4-10)21-15(16)17/h3-6,9,12-13,15H,2,7H2,1H3
InChIKeyYKTHIRUNTIJUCH-UHFFFAOYSA-N
XLogP3.03
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-2-[4-(difluoromethoxy)phenyl]-3-oxopropanenitrile
CID 43156910
2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile
CID 62803836
2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 55047712
2-cyclopentyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 134002861
(2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane
CID 124868221
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 97333586
2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile
CID 79758655
4-cyano-N-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]piperidine-1-carboxamide
CID 94871502
cyclobutyl-[4-(difluoromethoxy)phenyl]methanone
CID 115811389
3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 107179047
2-(cyclopropylmethylamino)-N-[1-[4-(difluoromethoxy)phenyl]ethyl]acetamide;hydrochloride
CID 119720123
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile (CID 81330451) is 2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile is CC1CCC(C(=O)C(C#N)c2ccc(OC(F)F)cc2)O1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile?
The InChIKey is YKTHIRUNTIJUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO3/c1-9-2-7-13(20-9)14(19)12(8-18)10-3-5-11(6-4-10)21-15(16)17/h3-6,9,12-13,15H,2,7H2,1H3.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile?
2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile has a molecular weight of 295.29 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 81330451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).