1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane

C16H15ClF3NO — CID 169264773

IUPAC1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane
SMILESCC.CC(=O)Cc1ccnc(-c2ccc(F)c(Cl)c2F)c1F
InChIInChI=1S/C14H9ClF3NO.C2H6/c1-7(20)6-8-4-5-19-14(12(8)17)9-2-3-10(16)11(15)13(9)18;1-2/h2-5H,6H2,1H3;1-2H3
InChIKeySTABLHGABOLQDG-UHFFFAOYSA-N
MW329.75 g/mol
LogP4.98
Rot. Bonds3

About 1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane

1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane (PubChem CID 169264773) has the molecular formula C16H15ClF3NO and a molecular weight of 329.75 g/mol. Its IUPAC name is 1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane.

Molecular Properties

Compound Name1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane
PubChem CID169264773
Molecular FormulaC16H15ClF3NO
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane
SMILESCC.CC(=O)Cc1ccnc(-c2ccc(F)c(Cl)c2F)c1F
InChIInChI=1S/C14H9ClF3NO.C2H6/c1-7(20)6-8-4-5-19-14(12(8)17)9-2-3-10(16)11(15)13(9)18;1-2/h2-5H,6H2,1H3;1-2H3
InChIKeySTABLHGABOLQDG-UHFFFAOYSA-N
XLogP4.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dichlorophenyl)-3-fluoro-4-pyridinyl]methanol
CID 118813716
2-(5-chloro-2,4-difluorophenyl)-4-ethyl-3-fluoropyridine
CID 170520352
2-[3-fluoro-2-(2,3,6-trichlorophenyl)-4-pyridinyl]acetic acid
CID 134637597
2-[3-chloro-2-(2,4-dichlorophenyl)-4-pyridinyl]acetic acid
CID 133088248
5-chloro-2-(3-fluoro-4-methyl-2-pyridinyl)phenol
CID 177205307
1-(4-chloro-2-pyridinyl)propan-2-one
CID 68541993
1-(2-chloro-4-fluoro-3-methoxyphenyl)propan-2-one
CID 54232083
4-(bromomethyl)-3-chloro-2-(2-fluorophenyl)pyridine
CID 118800068
ethane;[3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]methanol
CID 169264740
2-(3-chloro-2,4-difluorophenyl)-1-prop-2-enylimidazole
CID 56878569
2-[3-amino-2-(2,4-dichlorophenyl)-4-pyridinyl]acetic acid
CID 133087191
1-[4-(2,3,4-trifluorophenyl)phenyl]propan-2-one
CID 82540903

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane?
The IUPAC name of 1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane (CID 169264773) is 1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane.
What is the SMILES notation for 1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane?
The canonical SMILES for 1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane is CC.CC(=O)Cc1ccnc(-c2ccc(F)c(Cl)c2F)c1F.
What is the InChIKey of 1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane?
The InChIKey is STABLHGABOLQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO.C2H6/c1-7(20)6-8-4-5-19-14(12(8)17)9-2-3-10(16)11(15)13(9)18;1-2/h2-5H,6H2,1H3;1-2H3.
What are the key properties of 1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane?
1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane has a molecular weight of 329.75 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane is sourced from PubChem (CID 169264773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).