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

C16H13F3N2OS — CID 23435580

IUPAC4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile
SMILESCC1(C)OC(C(F)(F)F)Nc2ccc(-c3csc(C#N)c3)cc21
InChIInChI=1S/C16H13F3N2OS/c1-15(2)12-6-9(10-5-11(7-20)23-8-10)3-4-13(12)21-14(22-15)16(17,18)19/h3-6,8,14,21H,1-2H3
InChIKeyAGDLFZRDAMVXKE-UHFFFAOYSA-N
MW338.35 g/mol
LogP4.85
Rot. Bonds1

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

4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile (PubChem CID 23435580) has the molecular formula C16H13F3N2OS and a molecular weight of 338.35 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile
PubChem CID23435580
Molecular FormulaC16H13F3N2OS
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile
SMILESCC1(C)OC(C(F)(F)F)Nc2ccc(-c3csc(C#N)c3)cc21
InChIInChI=1S/C16H13F3N2OS/c1-15(2)12-6-9(10-5-11(7-20)23-8-10)3-4-13(12)21-14(22-15)16(17,18)19/h3-6,8,14,21H,1-2H3
InChIKeyAGDLFZRDAMVXKE-UHFFFAOYSA-N
XLogP4.85
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-thiophene-2-carbonitrile
CID 9904429
5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 10040475
4-(2,4,4-Trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 10424022
2,2-Dimethyl-propionic acid 6-(5-cyano-thiophen-3-yl)-4,4-dimethyl-2-trifluoromethyl-4H-benzo[d][1,3]oxazin-1-ylmethyl ester
CID 23435583
4-Methyl-5-(2,4,4-trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 23435589
5-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-thiophene-2-carbonitrile
CID 9878929
4-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-thiophene-2-carbonitrile
CID 9943699
(4aS,5R,10bS)-9-tert-butyl-5-(thiophen-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11278857
(4aS,5R,10bS)-9-tert-butyl-5-(thiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11484241
5-(2,4,4-Trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 12043185
3-(4,4-Dimethyl-2-trifluoromethyl-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluoro-benzonitrile
CID 23435587
4-(2,2,4,4-Tetramethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 23435593

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile?
The IUPAC name of 4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile (CID 23435580) is 4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile?
The canonical SMILES for 4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile is CC1(C)OC(C(F)(F)F)Nc2ccc(-c3csc(C#N)c3)cc21.
What is the InChIKey of 4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile?
The InChIKey is AGDLFZRDAMVXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2OS/c1-15(2)12-6-9(10-5-11(7-20)23-8-10)3-4-13(12)21-14(22-15)16(17,18)19/h3-6,8,14,21H,1-2H3.
What are the key properties of 4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile?
4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile has a molecular weight of 338.35 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 23435580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).