4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline

C8H7ClF2N2O3 — CID 147350893

IUPAC4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline
SMILESNc1cc(OCC(F)F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClF2N2O3/c9-4-1-6(13(14)15)5(12)2-7(4)16-3-8(10)11/h1-2,8H,3,12H2
InChIKeyDFJGAOLWCXISIY-UHFFFAOYSA-N
MW252.60 g/mol
LogP2.47
Rot. Bonds4

About 4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline

4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline (PubChem CID 147350893) has the molecular formula C8H7ClF2N2O3 and a molecular weight of 252.60 g/mol. Its IUPAC name is 4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline
PubChem CID147350893
Molecular FormulaC8H7ClF2N2O3
Molecular Weight252.60 g/mol
Exact Mass252.01
IUPAC Name4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline
SMILESNc1cc(OCC(F)F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClF2N2O3/c9-4-1-6(13(14)15)5(12)2-7(4)16-3-8(10)11/h1-2,8H,3,12H2
InChIKeyDFJGAOLWCXISIY-UHFFFAOYSA-N
XLogP2.47
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.60
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile
CID 161375435
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
2-amino-3-(2-chloro-5-fluoro-4-nitrophenoxy)propanamide
CID 114280424
4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
CID 147399570
4-chloro-2-nitro-5-phenylsulfanylaniline
CID 13166638
2,4-dichloro-1-(2,2-difluoroethoxy)benzene
CID 57262164
3-(4-amino-2-chloro-5-nitrophenyl)propanal
CID 58500827
4-fluoro-2-nitro-5-propan-2-yloxyaniline
CID 125493038
2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide
CID 112756919
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171034005
1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene
CID 170769064

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline?
The IUPAC name of 4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline (CID 147350893) is 4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline.
What is the SMILES notation for 4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline?
The canonical SMILES for 4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline is Nc1cc(OCC(F)F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline?
The InChIKey is DFJGAOLWCXISIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2N2O3/c9-4-1-6(13(14)15)5(12)2-7(4)16-3-8(10)11/h1-2,8H,3,12H2.
What are the key properties of 4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline?
4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline has a molecular weight of 252.60 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline is sourced from PubChem (CID 147350893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).