3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile

C19H19FN2O — CID 18374561

IUPAC3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile
SMILESCC1(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIInChI=1S/C19H19FN2O/c1-18(2)16-10-13(5-6-17(16)22-19(3,4)23-18)14-7-12(11-21)8-15(20)9-14/h5-10,22H,1-4H3
InChIKeyCKGYYSCRMPSKOV-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.78
Rot. Bonds1

About 3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile

3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile (PubChem CID 18374561) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile
PubChem CID18374561
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile
SMILESCC1(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIInChI=1S/C19H19FN2O/c1-18(2)16-10-13(5-6-17(16)22-19(3,4)23-18)14-7-12(11-21)8-15(20)9-14/h5-10,22H,1-4H3
InChIKeyCKGYYSCRMPSKOV-UHFFFAOYSA-N
XLogP4.78
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile (CID 18374561) is 3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile is CC1(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1.
What is the InChIKey of 3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile?
The InChIKey is CKGYYSCRMPSKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O/c1-18(2)16-10-13(5-6-17(16)22-19(3,4)23-18)14-7-12(11-21)8-15(20)9-14/h5-10,22H,1-4H3.
What are the key properties of 3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile?
3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile has a molecular weight of 310.37 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2,2,4,4-tetramethyl-1H-3,1-benzoxazin-6-yl)benzonitrile is sourced from PubChem (CID 18374561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).