[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine

C8H6BrF3N2O2 — CID 171011627

IUPAC[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(C(F)(F)F)c([N+](=O)[O-])c1Br
InChIInChI=1S/C8H6BrF3N2O2/c9-6-4(3-13)1-2-5(8(10,11)12)7(6)14(15)16/h1-2H,3,13H2
InChIKeyFMOCVHSBMYUTEM-UHFFFAOYSA-N
MW299.05 g/mol
LogP2.83
Rot. Bonds2

About [2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine

[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine (PubChem CID 171011627) has the molecular formula C8H6BrF3N2O2 and a molecular weight of 299.05 g/mol. Its IUPAC name is [2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine
PubChem CID171011627
Molecular FormulaC8H6BrF3N2O2
Molecular Weight299.05 g/mol
Exact Mass297.96
IUPAC Name[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(C(F)(F)F)c([N+](=O)[O-])c1Br
InChIInChI=1S/C8H6BrF3N2O2/c9-6-4(3-13)1-2-5(8(10,11)12)7(6)14(15)16/h1-2H,3,13H2
InChIKeyFMOCVHSBMYUTEM-UHFFFAOYSA-N
XLogP2.83
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.05
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dibromo-3-nitrophenyl)methanamine
CID 171015045
[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanamine
CID 171011831
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238
1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325575
[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]methanamine
CID 171011832
6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002482
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol
CID 54531347
[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol
CID 134638914
[2-bromo-3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 70700248
2-bromo-6-nitro-3-(trifluoromethyl)aniline
CID 131372104
2-(bromomethyl)-1-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325567

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine (CID 171011627) is [2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine is NCc1ccc(C(F)(F)F)c([N+](=O)[O-])c1Br.
What is the InChIKey of [2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is FMOCVHSBMYUTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O2/c9-6-4(3-13)1-2-5(8(10,11)12)7(6)14(15)16/h1-2H,3,13H2.
What are the key properties of [2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine?
[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 299.05 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 171011627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).