3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride

C20H12Cl2F4O2 — CID 19986893

IUPAC3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride
SMILESO=C(Cl)CCc1ccc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2c1
InChIInChI=1S/C20H12Cl2F4O2/c21-16-9-14(20(24,25)26)10-17(23)19(16)28-15-5-4-12-3-1-11(2-6-18(22)27)7-13(12)8-15/h1,3-5,7-10H,2,6H2
InChIKeyLYULWIRKLMUEPS-UHFFFAOYSA-N
MW431.21 g/mol
LogP7.14
Rot. Bonds5

About 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride

3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride (PubChem CID 19986893) has the molecular formula C20H12Cl2F4O2 and a molecular weight of 431.21 g/mol. Its IUPAC name is 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride
PubChem CID19986893
Molecular FormulaC20H12Cl2F4O2
Molecular Weight431.21 g/mol
Exact Mass430.02
IUPAC Name3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride
SMILESO=C(Cl)CCc1ccc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2c1
InChIInChI=1S/C20H12Cl2F4O2/c21-16-9-14(20(24,25)26)10-17(23)19(16)28-15-5-4-12-3-1-11(2-6-18(22)27)7-13(12)8-15/h1,3-5,7-10H,2,6H2
InChIKeyLYULWIRKLMUEPS-UHFFFAOYSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.21
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride?
The IUPAC name of 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride (CID 19986893) is 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride.
What is the SMILES notation for 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride?
The canonical SMILES for 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride is O=C(Cl)CCc1ccc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2c1.
What is the InChIKey of 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride?
The InChIKey is LYULWIRKLMUEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F4O2/c21-16-9-14(20(24,25)26)10-17(23)19(16)28-15-5-4-12-3-1-11(2-6-18(22)27)7-13(12)8-15/h1,3-5,7-10H,2,6H2.
What are the key properties of 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride?
3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride has a molecular weight of 431.21 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoyl chloride is sourced from PubChem (CID 19986893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).