2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene

C10H9BrF3NO3 — CID 64756901

IUPAC2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1OCC(Br)C(F)(F)F
InChIInChI=1S/C10H9BrF3NO3/c1-6-2-3-7(15(16)17)4-8(6)18-5-9(11)10(12,13)14/h2-4,9H,5H2,1H3
InChIKeyJTAFWMNQRGSMNV-UHFFFAOYSA-N
MW328.08 g/mol
LogP3.61
Rot. Bonds4

About 2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene

2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene (PubChem CID 64756901) has the molecular formula C10H9BrF3NO3 and a molecular weight of 328.08 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene
PubChem CID64756901
Molecular FormulaC10H9BrF3NO3
Molecular Weight328.08 g/mol
Exact Mass326.97
IUPAC Name2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1OCC(Br)C(F)(F)F
InChIInChI=1S/C10H9BrF3NO3/c1-6-2-3-7(15(16)17)4-8(6)18-5-9(11)10(12,13)14/h2-4,9H,5H2,1H3
InChIKeyJTAFWMNQRGSMNV-UHFFFAOYSA-N
XLogP3.61
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373994

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene (CID 64756901) is 2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1OCC(Br)C(F)(F)F.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene?
The InChIKey is JTAFWMNQRGSMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO3/c1-6-2-3-7(15(16)17)4-8(6)18-5-9(11)10(12,13)14/h2-4,9H,5H2,1H3.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene?
2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene has a molecular weight of 328.08 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene is sourced from PubChem (CID 64756901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).