5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene

C7H3ClF2INO2 — CID 171004954

IUPAC5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene
SMILESO=[N+]([O-])c1c(I)cc(Cl)cc1C(F)F
InChIInChI=1S/C7H3ClF2INO2/c8-3-1-4(7(9)10)6(12(13)14)5(11)2-3/h1-2,7H
InChIKeyYMKWFJKNBSEMOW-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.79
Rot. Bonds2

About 5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene

5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene (PubChem CID 171004954) has the molecular formula C7H3ClF2INO2 and a molecular weight of 333.46 g/mol. Its IUPAC name is 5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene.

Molecular Properties

Compound Name5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene
PubChem CID171004954
Molecular FormulaC7H3ClF2INO2
Molecular Weight333.46 g/mol
Exact Mass332.89
IUPAC Name5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene
SMILESO=[N+]([O-])c1c(I)cc(Cl)cc1C(F)F
InChIInChI=1S/C7H3ClF2INO2/c8-3-1-4(7(9)10)6(12(13)14)5(11)2-3/h1-2,7H
InChIKeyYMKWFJKNBSEMOW-UHFFFAOYSA-N
XLogP3.79
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

5-chloro-3-iodo-2-nitrobenzamide
CID 171005064
2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene
CID 171004456
6-chloro-4-(difluoromethyl)-3-nitropyridine-2-carbonitrile
CID 130071072
6-bromo-4-(difluoromethyl)-2-iodo-3-nitropyridine
CID 130110786
2-chloro-4-(difluoromethyl)-3-nitro-6-(trifluoromethyl)pyridine
CID 118993647
3-bromo-5-(difluoromethyl)-2-iodo-4-nitropyridine
CID 130068179
[6-chloro-4-(difluoromethyl)-3-nitro-2-pyridinyl]methanol
CID 130074775
1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene
CID 171002759
5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene
CID 131166921
4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile
CID 88847883
2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile
CID 118806601
5-chloro-2-(difluoromethyl)-3-iodo-4-nitropyridine
CID 130073070

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene?
The IUPAC name of 5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene (CID 171004954) is 5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene.
What is the SMILES notation for 5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene?
The canonical SMILES for 5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene is O=[N+]([O-])c1c(I)cc(Cl)cc1C(F)F.
What is the InChIKey of 5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene?
The InChIKey is YMKWFJKNBSEMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2INO2/c8-3-1-4(7(9)10)6(12(13)14)5(11)2-3/h1-2,7H.
What are the key properties of 5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene?
5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene has a molecular weight of 333.46 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(difluoromethyl)-3-iodo-2-nitrobenzene is sourced from PubChem (CID 171004954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).