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

C10H9F4NO2 — CID 144794603

IUPAC1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene
SMILESCc1cc(F)c(C(F)(F)F)cc1CC[N+](=O)[O-]
InChIInChI=1S/C10H9F4NO2/c1-6-4-9(11)8(10(12,13)14)5-7(6)2-3-15(16)17/h4-5H,2-3H2,1H3
InChIKeyMHIUYCRXZMINIG-UHFFFAOYSA-N
MW251.18 g/mol
LogP2.97
Rot. Bonds3

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

1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene (PubChem CID 144794603) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is 1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene
PubChem CID144794603
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Name1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene
SMILESCc1cc(F)c(C(F)(F)F)cc1CC[N+](=O)[O-]
InChIInChI=1S/C10H9F4NO2/c1-6-4-9(11)8(10(12,13)14)5-7(6)2-3-15(16)17/h4-5H,2-3H2,1H3
InChIKeyMHIUYCRXZMINIG-UHFFFAOYSA-N
XLogP2.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene (CID 144794603) is 1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene is Cc1cc(F)c(C(F)(F)F)cc1CC[N+](=O)[O-].
What is the InChIKey of 1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene?
The InChIKey is MHIUYCRXZMINIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO2/c1-6-4-9(11)8(10(12,13)14)5-7(6)2-3-15(16)17/h4-5H,2-3H2,1H3.
What are the key properties of 1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene?
1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene has a molecular weight of 251.18 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methyl-4-(2-nitroethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 144794603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).