ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate

C22H18F7NO3 — CID 122467207

IUPACethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)C(C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)CCC2
InChIInChI=1S/C22H18F7NO3/c1-2-33-14(31)9-10-6-7-11-4-3-5-12(13(11)8-10)21(32)30-20-18(25)16(23)15(22(27,28)29)17(24)19(20)26/h6-8,12H,2-5,9H2,1H3,(H,30,32)
InChIKeyPMIXVYVNQFWPJV-UHFFFAOYSA-N
MW477.38 g/mol
LogP5.43
Rot. Bonds5

About ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate

ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate (PubChem CID 122467207) has the molecular formula C22H18F7NO3 and a molecular weight of 477.38 g/mol. Its IUPAC name is ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
PubChem CID122467207
Molecular FormulaC22H18F7NO3
Molecular Weight477.38 g/mol
Exact Mass477.12
IUPAC Nameethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)C(C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)CCC2
InChIInChI=1S/C22H18F7NO3/c1-2-33-14(31)9-10-6-7-11-4-3-5-12(13(11)8-10)21(32)30-20-18(25)16(23)15(22(27,28)29)17(24)19(20)26/h6-8,12H,2-5,9H2,1H3,(H,30,32)
InChIKeyPMIXVYVNQFWPJV-UHFFFAOYSA-N
XLogP5.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.38
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate (CID 122467207) is ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate is CCOC(=O)Cc1ccc2c(c1)C(C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)CCC2.
What is the InChIKey of ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is PMIXVYVNQFWPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F7NO3/c1-2-33-14(31)9-10-6-7-11-4-3-5-12(13(11)8-10)21(32)30-20-18(25)16(23)15(22(27,28)29)17(24)19(20)26/h6-8,12H,2-5,9H2,1H3,(H,30,32).
What are the key properties of ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 477.38 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 122467207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).