3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile

C18H14F4N2O — CID 23435587

IUPAC3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile
SMILESCC1(C)OC(C(F)(F)F)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C18H14F4N2O/c1-17(2)14-8-11(12-5-10(9-23)6-13(19)7-12)3-4-15(14)24-16(25-17)18(20,21)22/h3-8,16,24H,1-2H3
InChIKeyNZOHVKQNZLFMHA-UHFFFAOYSA-N
MW350.32 g/mol
LogP4.93
Rot. Bonds1

About 3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile

3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile (PubChem CID 23435587) has the molecular formula C18H14F4N2O and a molecular weight of 350.32 g/mol. Its IUPAC name is 3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile
PubChem CID23435587
Molecular FormulaC18H14F4N2O
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Name3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile
SMILESCC1(C)OC(C(F)(F)F)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C18H14F4N2O/c1-17(2)14-8-11(12-5-10(9-23)6-13(19)7-12)3-4-15(14)24-16(25-17)18(20,21)22/h3-8,16,24H,1-2H3
InChIKeyNZOHVKQNZLFMHA-UHFFFAOYSA-N
XLogP4.93
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile (CID 23435587) is 3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile is CC1(C)OC(C(F)(F)F)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21.
What is the InChIKey of 3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile?
The InChIKey is NZOHVKQNZLFMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O/c1-17(2)14-8-11(12-5-10(9-23)6-13(19)7-12)3-4-15(14)24-16(25-17)18(20,21)22/h3-8,16,24H,1-2H3.
What are the key properties of 3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile?
3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile has a molecular weight of 350.32 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 23435587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).