N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline

C9H10F2N2O3 — CID 79099283

IUPACN-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10F2N2O3/c1-16-6-2-3-7(12-5-9(10)11)8(4-6)13(14)15/h2-4,9,12H,5H2,1H3
InChIKeyWAFKGIHDLSXJEQ-UHFFFAOYSA-N
MW232.19 g/mol
LogP2.28
Rot. Bonds5

About N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline

N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline (PubChem CID 79099283) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
PubChem CID79099283
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC NameN-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10F2N2O3/c1-16-6-2-3-7(12-5-9(10)11)8(4-6)13(14)15/h2-4,9,12H,5H2,1H3
InChIKeyWAFKGIHDLSXJEQ-UHFFFAOYSA-N
XLogP2.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-methoxy-2-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 114268068
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid
CID 65224121
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline?
The IUPAC name of N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline (CID 79099283) is N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline?
The canonical SMILES for N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline is COc1ccc(NCC(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline?
The InChIKey is WAFKGIHDLSXJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c1-16-6-2-3-7(12-5-9(10)11)8(4-6)13(14)15/h2-4,9,12H,5H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline?
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline has a molecular weight of 232.19 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline is sourced from PubChem (CID 79099283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).