N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline

C11H14F2N2O4 — CID 103081344

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
SMILESCOc1cccc(NCCOCC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O4/c1-18-9-4-2-3-8(11(9)15(16)17)14-5-6-19-7-10(12)13/h2-4,10,14H,5-7H2,1H3
InChIKeyNZNWNPINTDICEC-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.30
Rot. Bonds8

About N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline

N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline (PubChem CID 103081344) has the molecular formula C11H14F2N2O4 and a molecular weight of 276.24 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
PubChem CID103081344
Molecular FormulaC11H14F2N2O4
Molecular Weight276.24 g/mol
Exact Mass276.09
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
SMILESCOc1cccc(NCCOCC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O4/c1-18-9-4-2-3-8(11(9)15(16)17)14-5-6-19-7-10(12)13/h2-4,10,14H,5-7H2,1H3
InChIKeyNZNWNPINTDICEC-UHFFFAOYSA-N
XLogP2.30
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 104917558
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
CID 106337686
3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809331
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
CID 106254031
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 115698636

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline (CID 103081344) is N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline is COc1cccc(NCCOCC(F)F)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline?
The InChIKey is NZNWNPINTDICEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4/c1-18-9-4-2-3-8(11(9)15(16)17)14-5-6-19-7-10(12)13/h2-4,10,14H,5-7H2,1H3.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline?
N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline has a molecular weight of 276.24 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline is sourced from PubChem (CID 103081344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).