4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene

C9H4F7NO3 — CID 14453328

IUPAC4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H4F7NO3/c10-4-1-2-5(17(18)19)6(3-4)20-9(15,16)7(11)8(12,13)14/h1-3,7H
InChIKeyDLEMFAPBJJUNGZ-UHFFFAOYSA-N
MW307.12 g/mol
LogP3.61
Rot. Bonds4

About 4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene

4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene (PubChem CID 14453328) has the molecular formula C9H4F7NO3 and a molecular weight of 307.12 g/mol. Its IUPAC name is 4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene.

Molecular Properties

Compound Name4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene
PubChem CID14453328
Molecular FormulaC9H4F7NO3
Molecular Weight307.12 g/mol
Exact Mass307.01
IUPAC Name4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H4F7NO3/c10-4-1-2-5(17(18)19)6(3-4)20-9(15,16)7(11)8(12,13)14/h1-3,7H
InChIKeyDLEMFAPBJJUNGZ-UHFFFAOYSA-N
XLogP3.61
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene 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

4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
4-(5-fluoro-2-nitrophenoxy)cyclopentane-1,2-diol
CID 76781849
methyl 2-(5-fluoro-2-nitrophenoxy)-2-methylpropanoate
CID 18952075
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol
CID 58413251
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 19836380
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
2-(3-bromocyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343806
3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide
CID 103371013

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene?
The IUPAC name of 4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene (CID 14453328) is 4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene.
What is the SMILES notation for 4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene?
The canonical SMILES for 4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene is O=[N+]([O-])c1ccc(F)cc1OC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene?
The InChIKey is DLEMFAPBJJUNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F7NO3/c10-4-1-2-5(17(18)19)6(3-4)20-9(15,16)7(11)8(12,13)14/h1-3,7H.
What are the key properties of 4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene?
4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene has a molecular weight of 307.12 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene is sourced from PubChem (CID 14453328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).