3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline

C13H16F2N2O5 — CID 133459069

IUPAC3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
SMILESCC1(CCNc2ccc([N+](=O)[O-])c(OC(F)F)c2)OCCO1
InChIInChI=1S/C13H16F2N2O5/c1-13(20-6-7-21-13)4-5-16-9-2-3-10(17(18)19)11(8-9)22-12(14)15/h2-3,8,12,16H,4-7H2,1H3
InChIKeyWKYWQTMRGOXAOU-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.76
Rot. Bonds7

About 3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline

3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline (PubChem CID 133459069) has the molecular formula C13H16F2N2O5 and a molecular weight of 318.28 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
PubChem CID133459069
Molecular FormulaC13H16F2N2O5
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Name3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
SMILESCC1(CCNc2ccc([N+](=O)[O-])c(OC(F)F)c2)OCCO1
InChIInChI=1S/C13H16F2N2O5/c1-13(20-6-7-21-13)4-5-16-9-2-3-10(17(18)19)11(8-9)22-12(14)15/h2-3,8,12,16H,4-7H2,1H3
InChIKeyWKYWQTMRGOXAOU-UHFFFAOYSA-N
XLogP2.76
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline
CID 133352666
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
CID 133321069
4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline
CID 133459032
(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide
CID 96514822
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 83037133
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070
N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133319279
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-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline?
The IUPAC name of 3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline (CID 133459069) is 3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline is CC1(CCNc2ccc([N+](=O)[O-])c(OC(F)F)c2)OCCO1.
What is the InChIKey of 3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline?
The InChIKey is WKYWQTMRGOXAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O5/c1-13(20-6-7-21-13)4-5-16-9-2-3-10(17(18)19)11(8-9)22-12(14)15/h2-3,8,12,16H,4-7H2,1H3.
What are the key properties of 3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline?
3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline has a molecular weight of 318.28 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 133459069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).