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

C11H8F2N2O2 — CID 116840936

IUPAC4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile
SMILESN#CCCC(F)(F)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H8F2N2O2/c12-11(13,4-1-5-14)7-2-3-9-8(6-7)15-10(16)17-9/h2-3,6H,1,4H2,(H,15,16)
InChIKeyDBCWSDCHQLEGRT-UHFFFAOYSA-N
MW238.19 g/mol
LogP2.52
Rot. Bonds3

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

4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile (PubChem CID 116840936) has the molecular formula C11H8F2N2O2 and a molecular weight of 238.19 g/mol. Its IUPAC name is 4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile.

Molecular Properties

Compound Name4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile
PubChem CID116840936
Molecular FormulaC11H8F2N2O2
Molecular Weight238.19 g/mol
Exact Mass238.06
IUPAC Name4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile
SMILESN#CCCC(F)(F)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H8F2N2O2/c12-11(13,4-1-5-14)7-2-3-9-8(6-7)15-10(16)17-9/h2-3,6H,1,4H2,(H,15,16)
InChIKeyDBCWSDCHQLEGRT-UHFFFAOYSA-N
XLogP2.52
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-2,3-dihydro-1,3-benzoxazol-2-one
CID 322632
6-methyl-1,3-benzoxazol-2(3H)-one
CID 322634
US10226452, Example 13
CID 127040091
4-(Cyanomethyl)Phenyl N-Phenylcarbamate
CID 2774655
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzoxazol-2(3H)-one
CID 89555696
ethyl N-(2-methoxy-5-methylphenyl)carbamate
CID 731635
2-Benzoxazolinone, 6-benzyl-
CID 10632949
2-Benzoxazolinone, 5-(trifluoromethyl)-
CID 26852
2(3H)-Benzoxazolone, 6-(2-phenylethyl)-
CID 3022237
5-(Trifluoromethyl)-2(3H)-benzoxazolethione
CID 3032610
2-Benzoxazolinone, 6-ethyl-
CID 12891148
2-Oxo-2,3-dihydro-1,3-benzoxazole-5-carbonitrile
CID 12969094

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile?
The IUPAC name of 4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile (CID 116840936) is 4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile.
What is the SMILES notation for 4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile?
The canonical SMILES for 4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile is N#CCCC(F)(F)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile?
The InChIKey is DBCWSDCHQLEGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2/c12-11(13,4-1-5-14)7-2-3-9-8(6-7)15-10(16)17-9/h2-3,6H,1,4H2,(H,15,16).
What are the key properties of 4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile?
4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile has a molecular weight of 238.19 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(2-oxo-3H-1,3-benzoxazol-5-yl)butanenitrile is sourced from PubChem (CID 116840936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).