2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine

C14H12BrFN2O3 — CID 103184407

IUPAC2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
SMILESCc1cnc(COc2cc(F)ccc2Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O3/c1-8-6-17-12(9(2)14(8)18(19)20)7-21-13-5-10(16)3-4-11(13)15/h3-6H,7H2,1-2H3
InChIKeyRXKQHJHDMMQNMU-UHFFFAOYSA-N
MW355.16 g/mol
LogP4.09
Rot. Bonds4

About 2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine

2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine (PubChem CID 103184407) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
PubChem CID103184407
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
SMILESCc1cnc(COc2cc(F)ccc2Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O3/c1-8-6-17-12(9(2)14(8)18(19)20)7-21-13-5-10(16)3-4-11(13)15/h3-6H,7H2,1-2H3
InChIKeyRXKQHJHDMMQNMU-UHFFFAOYSA-N
XLogP4.09
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184379
2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184386
2-(2-bromo-5-fluorophenoxy)-5-methyl-4-nitropyridine
CID 83267572
3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one
CID 103182088
2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine
CID 103186070
2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-fluoroaniline
CID 107528234
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline
CID 103185752
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde
CID 103185981
3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine
CID 103184421
2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103185591
3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103185767
2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline
CID 107352443

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine?
The IUPAC name of 2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine (CID 103184407) is 2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine?
The canonical SMILES for 2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine is Cc1cnc(COc2cc(F)ccc2Br)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine?
The InChIKey is RXKQHJHDMMQNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-8-6-17-12(9(2)14(8)18(19)20)7-21-13-5-10(16)3-4-11(13)15/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine?
2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine has a molecular weight of 355.16 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine is sourced from PubChem (CID 103184407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).