3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one

C18H13F4NO3 — CID 169262762

IUPAC3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one
SMILESCc1c(Cc2ccncc2F)c(=O)oc2cc(OCC(F)(F)F)ccc12
InChIInChI=1S/C18H13F4NO3/c1-10-13-3-2-12(25-9-18(20,21)22)7-16(13)26-17(24)14(10)6-11-4-5-23-8-15(11)19/h2-5,7-8H,6,9H2,1H3
InChIKeyGISIGAYDUZFSQA-UHFFFAOYSA-N
MW367.30 g/mol
LogP4.17
Rot. Bonds4

About 3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one

3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one (PubChem CID 169262762) has the molecular formula C18H13F4NO3 and a molecular weight of 367.30 g/mol. Its IUPAC name is 3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one.

Molecular Properties

Compound Name3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one
PubChem CID169262762
Molecular FormulaC18H13F4NO3
Molecular Weight367.30 g/mol
Exact Mass367.08
IUPAC Name3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one
SMILESCc1c(Cc2ccncc2F)c(=O)oc2cc(OCC(F)(F)F)ccc12
InChIInChI=1S/C18H13F4NO3/c1-10-13-3-2-12(25-9-18(20,21)22)7-16(13)26-17(24)14(10)6-11-4-5-23-8-15(11)19/h2-5,7-8H,6,9H2,1H3
InChIKeyGISIGAYDUZFSQA-UHFFFAOYSA-N
XLogP4.17
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one?
The IUPAC name of 3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one (CID 169262762) is 3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one.
What is the SMILES notation for 3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one?
The canonical SMILES for 3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one is Cc1c(Cc2ccncc2F)c(=O)oc2cc(OCC(F)(F)F)ccc12.
What is the InChIKey of 3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one?
The InChIKey is GISIGAYDUZFSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NO3/c1-10-13-3-2-12(25-9-18(20,21)22)7-16(13)26-17(24)14(10)6-11-4-5-23-8-15(11)19/h2-5,7-8H,6,9H2,1H3.
What are the key properties of 3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one?
3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one has a molecular weight of 367.30 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-7-(2,2,2-trifluoroethoxy)chromen-2-one is sourced from PubChem (CID 169262762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).