5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine

C13H9ClF2N2O3 — CID 80631960

IUPAC5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine
SMILESCc1cc(CCl)cnc1Oc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H9ClF2N2O3/c1-7-2-8(5-14)6-17-13(7)21-12-4-9(15)11(18(19)20)3-10(12)16/h2-4,6H,5H2,1H3
InChIKeyPRGXEXDHCXMSFR-UHFFFAOYSA-N
MW314.68 g/mol
LogP4.11
Rot. Bonds4

About 5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine

5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine (PubChem CID 80631960) has the molecular formula C13H9ClF2N2O3 and a molecular weight of 314.68 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine
PubChem CID80631960
Molecular FormulaC13H9ClF2N2O3
Molecular Weight314.68 g/mol
Exact Mass314.03
IUPAC Name5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine
SMILESCc1cc(CCl)cnc1Oc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H9ClF2N2O3/c1-7-2-8(5-14)6-17-13(7)21-12-4-9(15)11(18(19)20)3-10(12)16/h2-4,6H,5H2,1H3
InChIKeyPRGXEXDHCXMSFR-UHFFFAOYSA-N
XLogP4.11
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine
CID 103483413
4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
CID 80631592
6-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylpyridine-3-carbaldehyde
CID 114417002
5-(chloromethyl)-3-methyl-2-(3-nitrophenoxy)pyridine
CID 80627929
[6-(4-fluoro-2-nitrophenoxy)-5-methyl-3-pyridinyl]methanamine
CID 80633985
5-(bromomethyl)-2-(4-chloro-2-nitrophenoxy)-3-methylpyridine
CID 107086305
1-[6-(3-fluoro-4-nitrophenoxy)-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80639067
5-chloro-2-(2,5-difluoro-4-nitrophenoxy)pyridine
CID 66234348
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
5-(chloromethyl)-2-(5-chloro-2-methylphenoxy)-3-methylpyridine
CID 80628036
5-(chloromethyl)-3-methyl-2-(2-methylphenoxy)pyridine
CID 80628878
4-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpyrimidine
CID 114416597

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine?
The IUPAC name of 5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine (CID 80631960) is 5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine.
What is the SMILES notation for 5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine?
The canonical SMILES for 5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine is Cc1cc(CCl)cnc1Oc1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine?
The InChIKey is PRGXEXDHCXMSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O3/c1-7-2-8(5-14)6-17-13(7)21-12-4-9(15)11(18(19)20)3-10(12)16/h2-4,6H,5H2,1H3.
What are the key properties of 5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine?
5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine has a molecular weight of 314.68 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine is sourced from PubChem (CID 80631960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).