1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene

C8H6F2INO2 — CID 15076537

IUPAC1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)CI)cc1
InChIInChI=1S/C8H6F2INO2/c9-8(10,5-11)6-1-3-7(4-2-6)12(13)14/h1-4H,5H2
InChIKeyVYCBTVRYHAEISB-UHFFFAOYSA-N
MW313.04 g/mol
LogP3.12
Rot. Bonds3

About 1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene

1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene (PubChem CID 15076537) has the molecular formula C8H6F2INO2 and a molecular weight of 313.04 g/mol. Its IUPAC name is 1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene
PubChem CID15076537
Molecular FormulaC8H6F2INO2
Molecular Weight313.04 g/mol
Exact Mass312.94
IUPAC Name1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)CI)cc1
InChIInChI=1S/C8H6F2INO2/c9-8(10,5-11)6-1-3-7(4-2-6)12(13)14/h1-4H,5H2
InChIKeyVYCBTVRYHAEISB-UHFFFAOYSA-N
XLogP3.12
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.04
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825
1-[azido(difluoro)methyl]-4-nitrobenzene
CID 640461
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene?
The IUPAC name of 1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene (CID 15076537) is 1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene?
The canonical SMILES for 1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(C(F)(F)CI)cc1.
What is the InChIKey of 1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene?
The InChIKey is VYCBTVRYHAEISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2INO2/c9-8(10,5-11)6-1-3-7(4-2-6)12(13)14/h1-4H,5H2.
What are the key properties of 1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene?
1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene has a molecular weight of 313.04 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene is sourced from PubChem (CID 15076537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).