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

C13H16F3NO2 — CID 70791586

IUPAC1-hexyl-4-nitro-2-(trifluoromethyl)benzene
SMILESCCCCCCc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-3-4-5-6-10-7-8-11(17(18)19)9-12(10)13(14,15)16/h7-9H,2-6H2,1H3
InChIKeyRSZAPVLPXKUKIM-UHFFFAOYSA-N
MW275.27 g/mol
LogP4.74
Rot. Bonds6

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

1-hexyl-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 70791586) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-hexyl-4-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-hexyl-4-nitro-2-(trifluoromethyl)benzene
PubChem CID70791586
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name1-hexyl-4-nitro-2-(trifluoromethyl)benzene
SMILESCCCCCCc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-3-4-5-6-10-7-8-11(17(18)19)9-12(10)13(14,15)16/h7-9H,2-6H2,1H3
InChIKeyRSZAPVLPXKUKIM-UHFFFAOYSA-N
XLogP4.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-hexyl-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

2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63202909
4-dodecyl-3-(trifluoromethyl)benzenesulfonate
CID 58734778
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63530543
2-hexyl-4-nitrobenzoyl bromide
CID 22919948
2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
CID 139931890
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole
CID 122155968
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-hexyl-4-nitro-2-(trifluoromethyl)benzene (CID 70791586) is 1-hexyl-4-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-hexyl-4-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-hexyl-4-nitro-2-(trifluoromethyl)benzene is CCCCCCc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-hexyl-4-nitro-2-(trifluoromethyl)benzene?
The InChIKey is RSZAPVLPXKUKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-3-4-5-6-10-7-8-11(17(18)19)9-12(10)13(14,15)16/h7-9H,2-6H2,1H3.
What are the key properties of 1-hexyl-4-nitro-2-(trifluoromethyl)benzene?
1-hexyl-4-nitro-2-(trifluoromethyl)benzene has a molecular weight of 275.27 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 70791586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).