methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate

C18H13F6NO3 — CID 146325743

IUPACmethyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc(C3(C(F)(F)C(F)(F)F)CC3)cc2)c(F)c1
InChIInChI=1S/C18H13F6NO3/c1-27-15(26)10-8-13(19)14(25-9-10)28-12-4-2-11(3-5-12)16(6-7-16)17(20,21)18(22,23)24/h2-5,8-9H,6-7H2,1H3
InChIKeyINYSDMJKDKUVFI-UHFFFAOYSA-N
MW405.29 g/mol
LogP5.03
Rot. Bonds5

About methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate

methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate (PubChem CID 146325743) has the molecular formula C18H13F6NO3 and a molecular weight of 405.29 g/mol. Its IUPAC name is methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate
PubChem CID146325743
Molecular FormulaC18H13F6NO3
Molecular Weight405.29 g/mol
Exact Mass405.08
IUPAC Namemethyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc(C3(C(F)(F)C(F)(F)F)CC3)cc2)c(F)c1
InChIInChI=1S/C18H13F6NO3/c1-27-15(26)10-8-13(19)14(25-9-10)28-12-4-2-11(3-5-12)16(6-7-16)17(20,21)18(22,23)24/h2-5,8-9H,6-7H2,1H3
InChIKeyINYSDMJKDKUVFI-UHFFFAOYSA-N
XLogP5.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.29
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carbaldehyde
CID 142414995
methyl 5-fluoro-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 146305884
methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate
CID 142414802
5-fluoro-6-[4-[1-(iodomethyl)cyclopropyl]phenoxy]-N-methylpyridine-3-carboxamide
CID 142414944
methyl 5-fluoro-6-[4-(2-tricyclo[3.3.1.03,7]nonanyl)phenoxy]pyridine-3-carboxylate
CID 142414927
5-fluoro-6-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 146305979
6-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]-N,N-dimethylpyridine-3-carboxamide
CID 142414873
6-(4-cyclopropylphenoxy)-5-fluoropyridine-3-carboxamide
CID 146305985
6-(4-cyclohexylphenoxy)-5-fluoropyridine-3-carboxylic acid
CID 135313098
methyl 5-(4-methyl-2-pyridinyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 170701258
1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one
CID 158413383
methyl 5-fluoro-6-isocyanopyridine-3-carboxylate
CID 171417527

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate (CID 146325743) is methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate is COC(=O)c1cnc(Oc2ccc(C3(C(F)(F)C(F)(F)F)CC3)cc2)c(F)c1.
What is the InChIKey of methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate?
The InChIKey is INYSDMJKDKUVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO3/c1-27-15(26)10-8-13(19)14(25-9-10)28-12-4-2-11(3-5-12)16(6-7-16)17(20,21)18(22,23)24/h2-5,8-9H,6-7H2,1H3.
What are the key properties of methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate?
methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate has a molecular weight of 405.29 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 146325743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).