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

C7H3ClF2INO2 — CID 171004456

IUPAC2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(I)c(Cl)c(C(F)F)c1
InChIInChI=1S/C7H3ClF2INO2/c8-6-4(7(9)10)1-3(12(13)14)2-5(6)11/h1-2,7H
InChIKeyDVRJTPQVBMDKJI-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.79
Rot. Bonds2

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

2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene (PubChem CID 171004456) has the molecular formula C7H3ClF2INO2 and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene
PubChem CID171004456
Molecular FormulaC7H3ClF2INO2
Molecular Weight333.46 g/mol
Exact Mass332.89
IUPAC Name2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(I)c(Cl)c(C(F)F)c1
InChIInChI=1S/C7H3ClF2INO2/c8-6-4(7(9)10)1-3(12(13)14)2-5(6)11/h1-2,7H
InChIKeyDVRJTPQVBMDKJI-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-1-(difluoromethyl)-3-iodo-2-nitrobenzene
CID 171004954
1-bromo-2-(difluoromethyl)-4-nitrobenzene
CID 122515601
3-chloro-4-(difluoromethyl)-6-nitropyridine-2-sulfonyl chloride
CID 131446502
3-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969288
2-(difluoromethyl)-4-nitrobenzenesulfonyl chloride
CID 63734804
2-bromo-3-chloro-4-(difluoromethyl)-6-nitropyridine
CID 118991271
2,6-diiodo-4-nitrobenzaldehyde
CID 21468410
2-fluoro-6-iodo-4-nitrophenol
CID 104506154
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 171006558
1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 170996755
4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969530

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene?
The IUPAC name of 2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene (CID 171004456) is 2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene?
The canonical SMILES for 2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene is O=[N+]([O-])c1cc(I)c(Cl)c(C(F)F)c1.
What is the InChIKey of 2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene?
The InChIKey is DVRJTPQVBMDKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2INO2/c8-6-4(7(9)10)1-3(12(13)14)2-5(6)11/h1-2,7H.
What are the key properties of 2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene?
2-chloro-1-(difluoromethyl)-3-iodo-5-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 2-chloro-1-(difluoromethyl)-3-iodo-5-nitrobenzene is sourced from PubChem (CID 171004456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).