1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene

C8H5F4NO2 — CID 134615299

IUPAC1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
SMILESCc1cc([N+](=O)[O-])c(C(F)(F)F)cc1F
InChIInChI=1S/C8H5F4NO2/c1-4-2-7(13(14)15)5(3-6(4)9)8(10,11)12/h2-3H,1H3
InChIKeyLJKABLYTWRAKLV-UHFFFAOYSA-N
MW223.12 g/mol
LogP3.06
Rot. Bonds1

About 1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene

1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene (PubChem CID 134615299) has the molecular formula C8H5F4NO2 and a molecular weight of 223.12 g/mol. Its IUPAC name is 1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
PubChem CID134615299
Molecular FormulaC8H5F4NO2
Molecular Weight223.12 g/mol
Exact Mass223.03
IUPAC Name1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
SMILESCc1cc([N+](=O)[O-])c(C(F)(F)F)cc1F
InChIInChI=1S/C8H5F4NO2/c1-4-2-7(13(14)15)5(3-6(4)9)8(10,11)12/h2-3H,1H3
InChIKeyLJKABLYTWRAKLV-UHFFFAOYSA-N
XLogP3.06
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
CID 171015249
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1,4-difluoro-2-methyl-5-(trifluoromethyl)benzene
CID 51000124
4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
[4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine
CID 171015761
ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene
CID 164597116
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
1-iodo-5-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 171016676
[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene
CID 11141139
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene (CID 134615299) is 1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene is Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1F.
What is the InChIKey of 1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene?
The InChIKey is LJKABLYTWRAKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO2/c1-4-2-7(13(14)15)5(3-6(4)9)8(10,11)12/h2-3H,1H3.
What are the key properties of 1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene?
1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene has a molecular weight of 223.12 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 134615299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).