4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile

C12H10F2N2O — CID 116840933

IUPAC4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile
SMILESCc1nc2cc(C(F)(F)CCC#N)ccc2o1
InChIInChI=1S/C12H10F2N2O/c1-8-16-10-7-9(3-4-11(10)17-8)12(13,14)5-2-6-15/h3-4,7H,2,5H2,1H3
InChIKeyRVUIZAQJQBZZAM-UHFFFAOYSA-N
MW236.22 g/mol
LogP3.53
Rot. Bonds3

About 4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile

4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile (PubChem CID 116840933) has the molecular formula C12H10F2N2O and a molecular weight of 236.22 g/mol. Its IUPAC name is 4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile.

Molecular Properties

Compound Name4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile
PubChem CID116840933
Molecular FormulaC12H10F2N2O
Molecular Weight236.22 g/mol
Exact Mass236.08
IUPAC Name4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile
SMILESCc1nc2cc(C(F)(F)CCC#N)ccc2o1
InChIInChI=1S/C12H10F2N2O/c1-8-16-10-7-9(3-4-11(10)17-8)12(13,14)5-2-6-15/h3-4,7H,2,5H2,1H3
InChIKeyRVUIZAQJQBZZAM-UHFFFAOYSA-N
XLogP3.53
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-difluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 116841072
3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile
CID 115230914
4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile
CID 116840936
4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile
CID 116840925
2-methyl-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole
CID 116932187
2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane
CID 145140669
N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
CID 115263693
2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116838289
3-cyano-N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115173969
4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 34304039
5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile
CID 79553695
2-methyl-1,3-benzoxazol-5-ol
CID 10888073

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile?
The IUPAC name of 4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile (CID 116840933) is 4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile.
What is the SMILES notation for 4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile?
The canonical SMILES for 4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile is Cc1nc2cc(C(F)(F)CCC#N)ccc2o1.
What is the InChIKey of 4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile?
The InChIKey is RVUIZAQJQBZZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O/c1-8-16-10-7-9(3-4-11(10)17-8)12(13,14)5-2-6-15/h3-4,7H,2,5H2,1H3.
What are the key properties of 4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile?
4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile has a molecular weight of 236.22 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile is sourced from PubChem (CID 116840933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).