2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene

C15H11BrF3NO2 — CID 90992563

IUPAC2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene
SMILESCCc1ccc(C(F)(F)F)c(-c2cc([N+](=O)[O-])ccc2Br)c1
InChIInChI=1S/C15H11BrF3NO2/c1-2-9-3-5-13(15(17,18)19)11(7-9)12-8-10(20(21)22)4-6-14(12)16/h3-8H,2H2,1H3
InChIKeyLTMZKGYLVLDOSH-UHFFFAOYSA-N
MW374.16 g/mol
LogP5.61
Rot. Bonds3

About 2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene

2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene (PubChem CID 90992563) has the molecular formula C15H11BrF3NO2 and a molecular weight of 374.16 g/mol. Its IUPAC name is 2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene
PubChem CID90992563
Molecular FormulaC15H11BrF3NO2
Molecular Weight374.16 g/mol
Exact Mass372.99
IUPAC Name2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene
SMILESCCc1ccc(C(F)(F)F)c(-c2cc([N+](=O)[O-])ccc2Br)c1
InChIInChI=1S/C15H11BrF3NO2/c1-2-9-3-5-13(15(17,18)19)11(7-9)12-8-10(20(21)22)4-6-14(12)16/h3-8H,2H2,1H3
InChIKeyLTMZKGYLVLDOSH-UHFFFAOYSA-N
XLogP5.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.16
LogP ≤ 55.61
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'}

Analyze 2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
azane;1-ethyl-4-nitrobenzene
CID 19043225
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
(4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate
CID 159471385
1-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-bromo-5-nitrophenyl)methyl]methanamine
CID 86615393
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene?
The IUPAC name of 2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene (CID 90992563) is 2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene is CCc1ccc(C(F)(F)F)c(-c2cc([N+](=O)[O-])ccc2Br)c1.
What is the InChIKey of 2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene?
The InChIKey is LTMZKGYLVLDOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO2/c1-2-9-3-5-13(15(17,18)19)11(7-9)12-8-10(20(21)22)4-6-14(12)16/h3-8H,2H2,1H3.
What are the key properties of 2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene?
2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene has a molecular weight of 374.16 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene is sourced from PubChem (CID 90992563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).