3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile

C18H17FN2O — CID 23435578

IUPAC3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile
SMILESCC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIInChI=1S/C18H17FN2O/c1-11-21-17-5-4-13(9-16(17)18(2,3)22-11)14-6-12(10-20)7-15(19)8-14/h4-9,11,21H,1-3H3
InChIKeyINMUMXWXTDTJDF-UHFFFAOYSA-N
MW296.35 g/mol
LogP4.39
Rot. Bonds1

About 3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile

3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile (PubChem CID 23435578) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile
PubChem CID23435578
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile
SMILESCC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIInChI=1S/C18H17FN2O/c1-11-21-17-5-4-13(9-16(17)18(2,3)22-11)14-6-12(10-20)7-15(19)8-14/h4-9,11,21H,1-3H3
InChIKeyINMUMXWXTDTJDF-UHFFFAOYSA-N
XLogP4.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile (CID 23435578) is 3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile is CC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1.
What is the InChIKey of 3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile?
The InChIKey is INMUMXWXTDTJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-11-21-17-5-4-13(9-16(17)18(2,3)22-11)14-6-12(10-20)7-15(19)8-14/h4-9,11,21H,1-3H3.
What are the key properties of 3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile?
3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile has a molecular weight of 296.35 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)benzonitrile is sourced from PubChem (CID 23435578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).