2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride

C20H11ClF6O3 — CID 88525789

IUPAC2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride
SMILESCC(Oc1cccc2c(Oc3c(F)cc(C(F)(F)F)c(F)c3F)cccc12)C(=O)Cl
InChIInChI=1S/C20H11ClF6O3/c1-9(19(21)28)29-14-6-2-5-11-10(14)4-3-7-15(11)30-18-13(22)8-12(20(25,26)27)16(23)17(18)24/h2-9H,1H3
InChIKeyBLTZLTPWAVIRRG-UHFFFAOYSA-N
MW448.75 g/mol
LogP6.60
Rot. Bonds5

About 2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride

2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride (PubChem CID 88525789) has the molecular formula C20H11ClF6O3 and a molecular weight of 448.75 g/mol. Its IUPAC name is 2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride.

Molecular Properties

Compound Name2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride
PubChem CID88525789
Molecular FormulaC20H11ClF6O3
Molecular Weight448.75 g/mol
Exact Mass448.03
IUPAC Name2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride
SMILESCC(Oc1cccc2c(Oc3c(F)cc(C(F)(F)F)c(F)c3F)cccc12)C(=O)Cl
InChIInChI=1S/C20H11ClF6O3/c1-9(19(21)28)29-14-6-2-5-11-10(14)4-3-7-15(11)30-18-13(22)8-12(20(25,26)27)16(23)17(18)24/h2-9H,1H3
InChIKeyBLTZLTPWAVIRRG-UHFFFAOYSA-N
XLogP6.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-naphthalen-1-yloxypropanoyl chloride
CID 51980355
(2R)-2-naphthalen-1-yloxypropanoyl chloride
CID 51980356
2-[4-[2-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 23325091
2-(2,3-dimethoxyphenoxy)propanoyl chloride
CID 82041771
(2S)-2-(2,3-dimethylphenoxy)propanoyl chloride
CID 51663755
2-(3-fluorophenoxy)propanoyl chloride
CID 139218096
(2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 100696900
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-ol
CID 139615369
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
2-(2,5-dichlorophenoxy)propanoyl chloride
CID 23469841
(2R)-2-(2,5-dichlorophenoxy)propanoyl chloride
CID 51663788
2-(2,3-difluorophenoxy)propanamide
CID 63038540

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride?
The IUPAC name of 2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride (CID 88525789) is 2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride.
What is the SMILES notation for 2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride?
The canonical SMILES for 2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride is CC(Oc1cccc2c(Oc3c(F)cc(C(F)(F)F)c(F)c3F)cccc12)C(=O)Cl.
What is the InChIKey of 2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride?
The InChIKey is BLTZLTPWAVIRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF6O3/c1-9(19(21)28)29-14-6-2-5-11-10(14)4-3-7-15(11)30-18-13(22)8-12(20(25,26)27)16(23)17(18)24/h2-9H,1H3.
What are the key properties of 2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride?
2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride has a molecular weight of 448.75 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoyl chloride is sourced from PubChem (CID 88525789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).