3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline

C12H14F2N2O4 — CID 133352953

IUPAC3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
SMILESCC1(CNc2ccc([N+](=O)[O-])c(OC(F)F)c2)COC1
InChIInChI=1S/C12H14F2N2O4/c1-12(6-19-7-12)5-15-8-2-3-9(16(17)18)10(4-8)20-11(13)14/h2-4,11,15H,5-7H2,1H3
InChIKeyHMJJXSLPTYPKSS-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.64
Rot. Bonds6

About 3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline

3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline (PubChem CID 133352953) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
PubChem CID133352953
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
SMILESCC1(CNc2ccc([N+](=O)[O-])c(OC(F)F)c2)COC1
InChIInChI=1S/C12H14F2N2O4/c1-12(6-19-7-12)5-15-8-2-3-9(16(17)18)10(4-8)20-11(13)14/h2-4,11,15H,5-7H2,1H3
InChIKeyHMJJXSLPTYPKSS-UHFFFAOYSA-N
XLogP2.64
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459069
3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline
CID 133352666
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide
CID 96514822
N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
CID 83003088
3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
CID 113253052
3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
CID 133321069
[3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399165
N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133319279
3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline
CID 133318347
2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753647

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline (CID 133352953) is 3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline is CC1(CNc2ccc([N+](=O)[O-])c(OC(F)F)c2)COC1.
What is the InChIKey of 3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline?
The InChIKey is HMJJXSLPTYPKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-12(6-19-7-12)5-15-8-2-3-9(16(17)18)10(4-8)20-11(13)14/h2-4,11,15H,5-7H2,1H3.
What are the key properties of 3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline?
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline has a molecular weight of 288.25 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 133352953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).