4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile

C12H10F2N2O2 — CID 116840935

IUPAC4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
SMILESCn1c(=O)oc2cc(C(F)(F)CCC#N)ccc21
InChIInChI=1S/C12H10F2N2O2/c1-16-9-4-3-8(7-10(9)18-11(16)17)12(13,14)5-2-6-15/h3-4,7H,2,5H2,1H3
InChIKeyLBMNMDLGAWNEAX-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.53
Rot. Bonds3

About 4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile

4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile (PubChem CID 116840935) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile.

Molecular Properties

Compound Name4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
PubChem CID116840935
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
SMILESCn1c(=O)oc2cc(C(F)(F)CCC#N)ccc21
InChIInChI=1S/C12H10F2N2O2/c1-16-9-4-3-8(7-10(9)18-11(16)17)12(13,14)5-2-6-15/h3-4,7H,2,5H2,1H3
InChIKeyLBMNMDLGAWNEAX-UHFFFAOYSA-N
XLogP2.53
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116841588
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116940059
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
CID 115231741
4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile
CID 116840847
2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile
CID 115129616
2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
CID 115174971
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
CID 62298959
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
4,4-difluoro-4-phenylbutanenitrile
CID 116840833

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile?
The IUPAC name of 4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile (CID 116840935) is 4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile.
What is the SMILES notation for 4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile?
The canonical SMILES for 4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile is Cn1c(=O)oc2cc(C(F)(F)CCC#N)ccc21.
What is the InChIKey of 4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile?
The InChIKey is LBMNMDLGAWNEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c1-16-9-4-3-8(7-10(9)18-11(16)17)12(13,14)5-2-6-15/h3-4,7H,2,5H2,1H3.
What are the key properties of 4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile?
4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile has a molecular weight of 252.22 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile is sourced from PubChem (CID 116840935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).