1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone

C19H19F2NO2 — CID 158968389

IUPAC1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C3(C(C)(F)F)CC3)cc2C)nc1
InChIInChI=1S/C19H19F2NO2/c1-12-10-15(19(8-9-19)18(3,20)21)5-6-16(12)24-17-7-4-14(11-22-17)13(2)23/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJNMPJQMWXRXQTA-UHFFFAOYSA-N
MW331.36 g/mol
LogP5.07
Rot. Bonds5

About 1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone

1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone (PubChem CID 158968389) has the molecular formula C19H19F2NO2 and a molecular weight of 331.36 g/mol. Its IUPAC name is 1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone
PubChem CID158968389
Molecular FormulaC19H19F2NO2
Molecular Weight331.36 g/mol
Exact Mass331.14
IUPAC Name1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C3(C(C)(F)F)CC3)cc2C)nc1
InChIInChI=1S/C19H19F2NO2/c1-12-10-15(19(8-9-19)18(3,20)21)5-6-16(12)24-17-7-4-14(11-22-17)13(2)23/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJNMPJQMWXRXQTA-UHFFFAOYSA-N
XLogP5.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone (CID 158968389) is 1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone is CC(=O)c1ccc(Oc2ccc(C3(C(C)(F)F)CC3)cc2C)nc1.
What is the InChIKey of 1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone?
The InChIKey is JNMPJQMWXRXQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO2/c1-12-10-15(19(8-9-19)18(3,20)21)5-6-16(12)24-17-7-4-14(11-22-17)13(2)23/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone?
1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone has a molecular weight of 331.36 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone is sourced from PubChem (CID 158968389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).