1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene

C7H2F4INO2 — CID 171013038

IUPAC1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(I)ccc(F)c1C(F)(F)F
InChIInChI=1S/C7H2F4INO2/c8-3-1-2-4(12)6(13(14)15)5(3)7(9,10)11/h1-2H
InChIKeyYFNAKIXRBXQIHK-UHFFFAOYSA-N
MW334.99 g/mol
LogP3.36
Rot. Bonds1

About 1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene

1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene (PubChem CID 171013038) has the molecular formula C7H2F4INO2 and a molecular weight of 334.99 g/mol. Its IUPAC name is 1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene
PubChem CID171013038
Molecular FormulaC7H2F4INO2
Molecular Weight334.99 g/mol
Exact Mass334.91
IUPAC Name1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(I)ccc(F)c1C(F)(F)F
InChIInChI=1S/C7H2F4INO2/c8-3-1-2-4(12)6(13(14)15)5(3)7(9,10)11/h1-2H
InChIKeyYFNAKIXRBXQIHK-UHFFFAOYSA-N
XLogP3.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.99
LogP ≤ 53.36
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

1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
CID 164597128
4-iodo-3-nitro-2-(trifluoromethyl)benzamide
CID 171018537
N-[4-fluoro-2-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 10445595
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
2-fluoro-4-iodo-3-nitropyridine
CID 130822930
6-iodo-2-nitro-3-(trifluoromethyl)benzamide
CID 171017959
1-iodo-2-nitro-3-(trifluoromethoxy)benzene
CID 118807896
2-fluoro-4-iodo-3-nitrobenzoyl chloride
CID 171013171
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
1,3-difluoro-5-iodo-2,4-dinitrobenzene
CID 87535078
2-bromo-6-chloro-3-nitro-4-(trifluoromethyl)quinoline
CID 22595770

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene (CID 171013038) is 1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1c(I)ccc(F)c1C(F)(F)F.
What is the InChIKey of 1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene?
The InChIKey is YFNAKIXRBXQIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F4INO2/c8-3-1-2-4(12)6(13(14)15)5(3)7(9,10)11/h1-2H.
What are the key properties of 1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene?
1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene has a molecular weight of 334.99 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 171013038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).