7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one

C16H11ClF3NO2 — CID 21281642

IUPAC7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C16H11ClF3NO2/c17-13-6-10(16(18,19)20)8-21-15(13)23-11-5-4-9-2-1-3-14(22)12(9)7-11/h4-8H,1-3H2
InChIKeySRZZYGLMIRDFTK-UHFFFAOYSA-N
MW341.72 g/mol
LogP5.07
Rot. Bonds2

About 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one

7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 21281642) has the molecular formula C16H11ClF3NO2 and a molecular weight of 341.72 g/mol. Its IUPAC name is 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID21281642
Molecular FormulaC16H11ClF3NO2
Molecular Weight341.72 g/mol
Exact Mass341.04
IUPAC Name7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C16H11ClF3NO2/c17-13-6-10(16(18,19)20)8-21-15(13)23-11-5-4-9-2-1-3-14(22)12(9)7-11/h4-8H,1-3H2
InChIKeySRZZYGLMIRDFTK-UHFFFAOYSA-N
XLogP5.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.72
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one (CID 21281642) is 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SRZZYGLMIRDFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2/c17-13-6-10(16(18,19)20)8-21-15(13)23-11-5-4-9-2-1-3-14(22)12(9)7-11/h4-8H,1-3H2.
What are the key properties of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one?
7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 341.72 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 21281642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).