N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline

C10H12F2N2O4 — CID 81310052

IUPACN-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
SMILESCOC(CNc1c(F)cc(F)cc1[N+](=O)[O-])OC
InChIInChI=1S/C10H12F2N2O4/c1-17-9(18-2)5-13-10-7(12)3-6(11)4-8(10)14(15)16/h3-4,9,13H,5H2,1-2H3
InChIKeyKQFSCRGSSZKVCK-UHFFFAOYSA-N
MW262.21 g/mol
LogP1.90
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline

N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline (PubChem CID 81310052) has the molecular formula C10H12F2N2O4 and a molecular weight of 262.21 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
PubChem CID81310052
Molecular FormulaC10H12F2N2O4
Molecular Weight262.21 g/mol
Exact Mass262.08
IUPAC NameN-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
SMILESCOC(CNc1c(F)cc(F)cc1[N+](=O)[O-])OC
InChIInChI=1S/C10H12F2N2O4/c1-17-9(18-2)5-13-10-7(12)3-6(11)4-8(10)14(15)16/h3-4,9,13H,5H2,1-2H3
InChIKeyKQFSCRGSSZKVCK-UHFFFAOYSA-N
XLogP1.90
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310950
N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
CID 81311125
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine
CID 102097958
N-(2,2-dimethoxyethyl)-2-fluoro-5-nitroaniline
CID 63695811
2-[(2,4-difluoro-6-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81419283
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81306539
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 142292064
1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
CID 168636563

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline?
The IUPAC name of N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline (CID 81310052) is N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline is COC(CNc1c(F)cc(F)cc1[N+](=O)[O-])OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline?
The InChIKey is KQFSCRGSSZKVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O4/c1-17-9(18-2)5-13-10-7(12)3-6(11)4-8(10)14(15)16/h3-4,9,13H,5H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline?
N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline has a molecular weight of 262.21 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline is sourced from PubChem (CID 81310052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).