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

C10H9BrF3NO2 — CID 63203046

IUPAC1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
SMILESCC(Br)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO2/c1-6(11)4-7-2-3-8(15(16)17)5-9(7)10(12,13)14/h2-3,5-6H,4H2,1H3
InChIKeyBTRROKKAXUUZPO-UHFFFAOYSA-N
MW312.09 g/mol
LogP3.94
Rot. Bonds3

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

1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 63203046) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is 1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
PubChem CID63203046
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC Name1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
SMILESCC(Br)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO2/c1-6(11)4-7-2-3-8(15(16)17)5-9(7)10(12,13)14/h2-3,5-6H,4H2,1H3
InChIKeyBTRROKKAXUUZPO-UHFFFAOYSA-N
XLogP3.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 53.94
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-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63530543
1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63202909
N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide
CID 20562828
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole
CID 122155968
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404148
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55161988

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene (CID 63203046) is 1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene is CC(Br)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene?
The InChIKey is BTRROKKAXUUZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c1-6(11)4-7-2-3-8(15(16)17)5-9(7)10(12,13)14/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene?
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene has a molecular weight of 312.09 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 63203046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).