1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene

C9H4BrF6NO2 — CID 134618123

IUPAC1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc(CBr)c1C(F)(F)F
InChIInChI=1S/C9H4BrF6NO2/c10-3-4-1-5(8(11,12)13)2-6(17(18)19)7(4)9(14,15)16/h1-2H,3H2
InChIKeyQSLTWLFQSCAAJR-UHFFFAOYSA-N
MW352.03 g/mol
LogP4.53
Rot. Bonds2

About 1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene

1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene (PubChem CID 134618123) has the molecular formula C9H4BrF6NO2 and a molecular weight of 352.03 g/mol. Its IUPAC name is 1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene
PubChem CID134618123
Molecular FormulaC9H4BrF6NO2
Molecular Weight352.03 g/mol
Exact Mass350.93
IUPAC Name1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc(CBr)c1C(F)(F)F
InChIInChI=1S/C9H4BrF6NO2/c10-3-4-1-5(8(11,12)13)2-6(17(18)19)7(4)9(14,15)16/h1-2H,3H2
InChIKeyQSLTWLFQSCAAJR-UHFFFAOYSA-N
XLogP4.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.03
LogP ≤ 54.53
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

2-(bromomethyl)-6-nitro-4-(trifluoromethyl)benzonitrile
CID 171025141
2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171003733
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
[5-methyl-3-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328449
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
CID 54756953
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
CID 162542413

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene (CID 134618123) is 1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)cc(CBr)c1C(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene?
The InChIKey is QSLTWLFQSCAAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF6NO2/c10-3-4-1-5(8(11,12)13)2-6(17(18)19)7(4)9(14,15)16/h1-2H,3H2.
What are the key properties of 1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene?
1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene has a molecular weight of 352.03 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 134618123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).