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

C11H11ClF3NO2 — CID 63203076

IUPAC4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
SMILESCCC(Cl)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3NO2/c1-2-8(12)5-7-3-4-10(16(17)18)9(6-7)11(13,14)15/h3-4,6,8H,2,5H2,1H3
InChIKeyUIZZIRRSGHFQLD-UHFFFAOYSA-N
MW281.66 g/mol
LogP4.17
Rot. Bonds4

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

4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene (PubChem CID 63203076) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is 4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
PubChem CID63203076
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Name4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
SMILESCCC(Cl)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3NO2/c1-2-8(12)5-7-3-4-10(16(17)18)9(6-7)11(13,14)15/h3-4,6,8H,2,5H2,1H3
InChIKeyUIZZIRRSGHFQLD-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'}

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Related Compounds

1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine
CID 63196886
N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63201804
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 63355110
1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63202909
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol
CID 87525679
3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol
CID 115671787

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene (CID 63203076) is 4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene is CCC(Cl)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene?
The InChIKey is UIZZIRRSGHFQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c1-2-8(12)5-7-3-4-10(16(17)18)9(6-7)11(13,14)15/h3-4,6,8H,2,5H2,1H3.
What are the key properties of 4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene?
4-(2-chlorobutyl)-1-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 4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 63203076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).