4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one

C22H15ClF5NO2 — CID 18436935

IUPAC4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one
SMILESO=C(CCC(Cl)c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1)c1c(F)cccc1F
InChIInChI=1S/C22H15ClF5NO2/c23-16(9-11-20(30)21-17(24)2-1-3-18(21)25)14-6-10-19(29-12-14)13-4-7-15(8-5-13)31-22(26,27)28/h1-8,10,12,16H,9,11H2
InChIKeyLAEKFRPDMPYVBX-UHFFFAOYSA-N
MW455.81 g/mol
LogP6.87
Rot. Bonds7

About 4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one

4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one (PubChem CID 18436935) has the molecular formula C22H15ClF5NO2 and a molecular weight of 455.81 g/mol. Its IUPAC name is 4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one
PubChem CID18436935
Molecular FormulaC22H15ClF5NO2
Molecular Weight455.81 g/mol
Exact Mass455.07
IUPAC Name4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one
SMILESO=C(CCC(Cl)c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1)c1c(F)cccc1F
InChIInChI=1S/C22H15ClF5NO2/c23-16(9-11-20(30)21-17(24)2-1-3-18(21)25)14-6-10-19(29-12-14)13-4-7-15(8-5-13)31-22(26,27)28/h1-8,10,12,16H,9,11H2
InChIKeyLAEKFRPDMPYVBX-UHFFFAOYSA-N
XLogP6.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.81
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one?
The IUPAC name of 4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one (CID 18436935) is 4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one.
What is the SMILES notation for 4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one?
The canonical SMILES for 4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one is O=C(CCC(Cl)c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1)c1c(F)cccc1F.
What is the InChIKey of 4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one?
The InChIKey is LAEKFRPDMPYVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF5NO2/c23-16(9-11-20(30)21-17(24)2-1-3-18(21)25)14-6-10-19(29-12-14)13-4-7-15(8-5-13)31-22(26,27)28/h1-8,10,12,16H,9,11H2.
What are the key properties of 4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one?
4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one has a molecular weight of 455.81 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-1-one is sourced from PubChem (CID 18436935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).