2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile

C19H10ClF4NO2 — CID 19978811

IUPAC2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile
SMILESN#CCOc1ccc2cc(Oc3c(F)cc(C(F)(F)F)cc3Cl)ccc2c1
InChIInChI=1S/C19H10ClF4NO2/c20-16-9-13(19(22,23)24)10-17(21)18(16)27-15-4-2-11-7-14(26-6-5-25)3-1-12(11)8-15/h1-4,7-10H,6H2
InChIKeyLDCWSOZDIOQYGK-UHFFFAOYSA-N
MW395.74 g/mol
LogP6.35
Rot. Bonds4

About 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile

2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile (PubChem CID 19978811) has the molecular formula C19H10ClF4NO2 and a molecular weight of 395.74 g/mol. Its IUPAC name is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile
PubChem CID19978811
Molecular FormulaC19H10ClF4NO2
Molecular Weight395.74 g/mol
Exact Mass395.03
IUPAC Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile
SMILESN#CCOc1ccc2cc(Oc3c(F)cc(C(F)(F)F)cc3Cl)ccc2c1
InChIInChI=1S/C19H10ClF4NO2/c20-16-9-13(19(22,23)24)10-17(21)18(16)27-15-4-2-11-7-14(26-6-5-25)3-1-12(11)8-15/h1-4,7-10H,6H2
InChIKeyLDCWSOZDIOQYGK-UHFFFAOYSA-N
XLogP6.35
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.74
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile?
The IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile (CID 19978811) is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile.
What is the SMILES notation for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile?
The canonical SMILES for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile is N#CCOc1ccc2cc(Oc3c(F)cc(C(F)(F)F)cc3Cl)ccc2c1.
What is the InChIKey of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile?
The InChIKey is LDCWSOZDIOQYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF4NO2/c20-16-9-13(19(22,23)24)10-17(21)18(16)27-15-4-2-11-7-14(26-6-5-25)3-1-12(11)8-15/h1-4,7-10H,6H2.
What are the key properties of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile?
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile has a molecular weight of 395.74 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetonitrile is sourced from PubChem (CID 19978811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).