3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene

C12H10F3NO2 — CID 115047991

IUPAC3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene
SMILESCC1(N=C=O)COc2c(cccc2C(F)(F)F)C1
InChIInChI=1S/C12H10F3NO2/c1-11(16-7-17)5-8-3-2-4-9(12(13,14)15)10(8)18-6-11/h2-4H,5-6H2,1H3
InChIKeyOTPDTQLPAZFPTE-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.73
Rot. Bonds1

About 3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene

3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene (PubChem CID 115047991) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene.

Molecular Properties

Compound Name3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene
PubChem CID115047991
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene
SMILESCC1(N=C=O)COc2c(cccc2C(F)(F)F)C1
InChIInChI=1S/C12H10F3NO2/c1-11(16-7-17)5-8-3-2-4-9(12(13,14)15)10(8)18-6-11/h2-4H,5-6H2,1H3
InChIKeyOTPDTQLPAZFPTE-UHFFFAOYSA-N
XLogP2.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene-3-carboxylic acid
CID 115048578
2-isocyanato-2,4-dimethyl-1,3-dihydroindene
CID 115017299
1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene
CID 115050167
1-chloro-2-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 117408897
3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid
CID 135311406
2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene
CID 86600543
1-isocyanato-2-(trifluoromethyl)benzene
CID 16794
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 90578670
5-[[2-bromo-3-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598511
7-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 83397186
1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene
CID 115050747
(4R)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186841

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene?
The IUPAC name of 3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene (CID 115047991) is 3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene.
What is the SMILES notation for 3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene?
The canonical SMILES for 3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene is CC1(N=C=O)COc2c(cccc2C(F)(F)F)C1.
What is the InChIKey of 3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene?
The InChIKey is OTPDTQLPAZFPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-11(16-7-17)5-8-3-2-4-9(12(13,14)15)10(8)18-6-11/h2-4H,5-6H2,1H3.
What are the key properties of 3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene?
3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene has a molecular weight of 257.21 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene is sourced from PubChem (CID 115047991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).