2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane

C11H10F3NO4 — CID 11536412

IUPAC2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane
SMILESCC1(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)OCCO1
InChIInChI=1S/C11H10F3NO4/c1-10(18-4-5-19-10)7-2-3-9(15(16)17)8(6-7)11(12,13)14/h2-3,6H,4-5H2,1H3
InChIKeyXVJGKGWRDQJZEP-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.83
Rot. Bonds2

About 2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane

2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane (PubChem CID 11536412) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane
PubChem CID11536412
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane
SMILESCC1(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)OCCO1
InChIInChI=1S/C11H10F3NO4/c1-10(18-4-5-19-10)7-2-3-9(15(16)17)8(6-7)11(12,13)14/h2-3,6H,4-5H2,1H3
InChIKeyXVJGKGWRDQJZEP-UHFFFAOYSA-N
XLogP2.83
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 10246442
2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 1476501
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 68884160
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
(2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine
CID 170319469
1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene
CID 11141139
(4R,7S)-4,7-dimethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90883038
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 63201107

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane?
The IUPAC name of 2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane (CID 11536412) is 2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane?
The canonical SMILES for 2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane is CC1(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)OCCO1.
What is the InChIKey of 2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane?
The InChIKey is XVJGKGWRDQJZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-10(18-4-5-19-10)7-2-3-9(15(16)17)8(6-7)11(12,13)14/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane?
2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane has a molecular weight of 277.20 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane is sourced from PubChem (CID 11536412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).