1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene

C11H11ClF3NO2 — CID 63202909

IUPAC1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
SMILESCCC(Cl)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H11ClF3NO2/c1-2-8(12)5-7-3-4-9(16(17)18)6-10(7)11(13,14)15/h3-4,6,8H,2,5H2,1H3
InChIKeyMOJVBLFXFCBPKA-UHFFFAOYSA-N
MW281.66 g/mol
LogP4.17
Rot. Bonds4

About 1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene

1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 63202909) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is 1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
PubChem CID63202909
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Name1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
SMILESCCC(Cl)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H11ClF3NO2/c1-2-8(12)5-7-3-4-9(16(17)18)6-10(7)11(13,14)15/h3-4,6,8H,2,5H2,1H3
InChIKeyMOJVBLFXFCBPKA-UHFFFAOYSA-N
XLogP4.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chlorobutyl)-4-nitro-2-(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

1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63530543
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
CID 63203076
N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide
CID 20562828
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene
CID 55260231
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole
CID 122155968

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene (CID 63202909) is 1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene is CCC(Cl)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene?
The InChIKey is MOJVBLFXFCBPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c1-2-8(12)5-7-3-4-9(16(17)18)6-10(7)11(13,14)15/h3-4,6,8H,2,5H2,1H3.
What are the key properties of 1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene?
1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene has a molecular weight of 281.66 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 63202909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).