1,2,3-trifluoro-4-(2-nitrophenyl)benzene

C12H6F3NO2 — CID 141419715

IUPAC1,2,3-trifluoro-4-(2-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccccc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C12H6F3NO2/c13-9-6-5-8(11(14)12(9)15)7-3-1-2-4-10(7)16(17)18/h1-6H
InChIKeyYMPGNSSFQCAMJW-UHFFFAOYSA-N
MW253.18 g/mol
LogP3.68
Rot. Bonds2

About 1,2,3-trifluoro-4-(2-nitrophenyl)benzene

1,2,3-trifluoro-4-(2-nitrophenyl)benzene (PubChem CID 141419715) has the molecular formula C12H6F3NO2 and a molecular weight of 253.18 g/mol. Its IUPAC name is 1,2,3-trifluoro-4-(2-nitrophenyl)benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-4-(2-nitrophenyl)benzene
PubChem CID141419715
Molecular FormulaC12H6F3NO2
Molecular Weight253.18 g/mol
Exact Mass253.04
IUPAC Name1,2,3-trifluoro-4-(2-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccccc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C12H6F3NO2/c13-9-6-5-8(11(14)12(9)15)7-3-1-2-4-10(7)16(17)18/h1-6H
InChIKeyYMPGNSSFQCAMJW-UHFFFAOYSA-N
XLogP3.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

1,2,3-trifluoro-4-[2-(2,3,4-trifluorophenyl)phenyl]benzene
CID 123622255
1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene
CID 46314527
8-nitro-2-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 82566584
2-bromo-4-chloro-1-(2-nitrophenyl)benzene
CID 162775338
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
1-chloro-4-fluoro-2-(2-nitrophenyl)benzene
CID 142744710
2-(2-nitrophenyl)naphthalen-1-amine
CID 91493820
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-4-(2-nitrophenyl)benzene?
The IUPAC name of 1,2,3-trifluoro-4-(2-nitrophenyl)benzene (CID 141419715) is 1,2,3-trifluoro-4-(2-nitrophenyl)benzene.
What is the SMILES notation for 1,2,3-trifluoro-4-(2-nitrophenyl)benzene?
The canonical SMILES for 1,2,3-trifluoro-4-(2-nitrophenyl)benzene is O=[N+]([O-])c1ccccc1-c1ccc(F)c(F)c1F.
What is the InChIKey of 1,2,3-trifluoro-4-(2-nitrophenyl)benzene?
The InChIKey is YMPGNSSFQCAMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3NO2/c13-9-6-5-8(11(14)12(9)15)7-3-1-2-4-10(7)16(17)18/h1-6H.
What are the key properties of 1,2,3-trifluoro-4-(2-nitrophenyl)benzene?
1,2,3-trifluoro-4-(2-nitrophenyl)benzene has a molecular weight of 253.18 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-4-(2-nitrophenyl)benzene is sourced from PubChem (CID 141419715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).