2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine

C13H7ClF2N2O2 — CID 172564263

IUPAC2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine
SMILESO=C=Nc1cc(Cl)c(COc2ccc(F)cn2)cc1F
InChIInChI=1S/C13H7ClF2N2O2/c14-10-4-12(18-7-19)11(16)3-8(10)6-20-13-2-1-9(15)5-17-13/h1-5H,6H2
InChIKeyANFSBEDQVMABPY-UHFFFAOYSA-N
MW296.66 g/mol
LogP3.56
Rot. Bonds4

About 2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine

2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine (PubChem CID 172564263) has the molecular formula C13H7ClF2N2O2 and a molecular weight of 296.66 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine
PubChem CID172564263
Molecular FormulaC13H7ClF2N2O2
Molecular Weight296.66 g/mol
Exact Mass296.02
IUPAC Name2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine
SMILESO=C=Nc1cc(Cl)c(COc2ccc(F)cn2)cc1F
InChIInChI=1S/C13H7ClF2N2O2/c14-10-4-12(18-7-19)11(16)3-8(10)6-20-13-2-1-9(15)5-17-13/h1-5H,6H2
InChIKeyANFSBEDQVMABPY-UHFFFAOYSA-N
XLogP3.56
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.66
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-4-[(5-fluoro-2-pyridinyl)oxymethyl]benzoic acid
CID 172564528
methyl 5-chloro-2-fluoro-4-[(5-fluoro-2-pyridinyl)oxymethyl]benzoate
CID 172564337
2-(2-chloro-4-fluorophenyl)-N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-methylphenyl]acetamide
CID 167200495
1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
CID 3017728
5-(2-chloro-2-nitrosoethyl)-2-[(2,4-difluorophenyl)methoxy]pyridine
CID 91373344
2-(2-chloro-6-fluorophenyl)-N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-sulfamoylphenyl]acetamide
CID 164596477
3-[(5-fluoro-2-pyridinyl)oxymethyl]benzonitrile
CID 126955115
2,4-dichloro-5-[(2-fluorophenoxy)methyl]pyridine
CID 116519330
5-[(2-bromo-5-fluorophenoxy)methyl]-2,4-dichloropyridine
CID 116519513
5-chloro-2-[(3-chlorophenyl)methoxy]pyridine
CID 66232556
2-bromo-5-[(2-chloro-4-fluorophenyl)methoxy]pyridine
CID 103695197
5-chloro-2-(2-chloro-4-fluorophenoxy)pyridine
CID 66234554

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine?
The IUPAC name of 2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine (CID 172564263) is 2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine.
What is the SMILES notation for 2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine?
The canonical SMILES for 2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine is O=C=Nc1cc(Cl)c(COc2ccc(F)cn2)cc1F.
What is the InChIKey of 2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine?
The InChIKey is ANFSBEDQVMABPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2N2O2/c14-10-4-12(18-7-19)11(16)3-8(10)6-20-13-2-1-9(15)5-17-13/h1-5H,6H2.
What are the key properties of 2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine?
2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine has a molecular weight of 296.66 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluoro-4-isocyanatophenyl)methoxy]-5-fluoropyridine is sourced from PubChem (CID 172564263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).