1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene

C13H15ClF3NO2 — CID 63530543

IUPAC1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
SMILESCC(C)(C)C(Cl)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2/c1-12(2,3)11(14)6-8-4-5-9(18(19)20)7-10(8)13(15,16)17/h4-5,7,11H,6H2,1-3H3
InChIKeyYNBJLSTUNAOPEQ-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.81
Rot. Bonds3

About 1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene

1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 63530543) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.72 g/mol. Its IUPAC name is 1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
PubChem CID63530543
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.72 g/mol
Exact Mass309.07
IUPAC Name1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
SMILESCC(C)(C)C(Cl)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2/c1-12(2,3)11(14)6-8-4-5-9(18(19)20)7-10(8)13(15,16)17/h4-5,7,11H,6H2,1-3H3
InChIKeyYNBJLSTUNAOPEQ-UHFFFAOYSA-N
XLogP4.81
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.81
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'}

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Related Compounds

1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63202909
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide
CID 20562828
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole
CID 122155968
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404148

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene (CID 63530543) is 1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene is CC(C)(C)C(Cl)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene?
The InChIKey is YNBJLSTUNAOPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2/c1-12(2,3)11(14)6-8-4-5-9(18(19)20)7-10(8)13(15,16)17/h4-5,7,11H,6H2,1-3H3.
What are the key properties of 1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene?
1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene has a molecular weight of 309.72 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 63530543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).