fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate

C21H24F2N2O5 — CID 169257375

IUPACfluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate
SMILESCC(=O)Nc1cc(Nc2cccc(C)c2C(=O)OF)cc(C(C)(C)C)c1.O=COF
InChIInChI=1S/C20H23FN2O3.CHFO2/c1-12-7-6-8-17(18(12)19(25)26-21)23-16-10-14(20(3,4)5)9-15(11-16)22-13(2)24;2-4-1-3/h6-11,23H,1-5H3,(H,22,24);1H
InChIKeyWFMUXKDYTZFNHJ-UHFFFAOYSA-N
MW422.43 g/mol
LogP5.08
Rot. Bonds5

About fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate

fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate (PubChem CID 169257375) has the molecular formula C21H24F2N2O5 and a molecular weight of 422.43 g/mol. Its IUPAC name is fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate.

Molecular Properties

Compound Namefluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate
PubChem CID169257375
Molecular FormulaC21H24F2N2O5
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Namefluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate
SMILESCC(=O)Nc1cc(Nc2cccc(C)c2C(=O)OF)cc(C(C)(C)C)c1.O=COF
InChIInChI=1S/C20H23FN2O3.CHFO2/c1-12-7-6-8-17(18(12)19(25)26-21)23-16-10-14(20(3,4)5)9-15(11-16)22-13(2)24;2-4-1-3/h6-11,23H,1-5H3,(H,22,24);1H
InChIKeyWFMUXKDYTZFNHJ-UHFFFAOYSA-N
XLogP5.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate?
The IUPAC name of fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate (CID 169257375) is fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate.
What is the SMILES notation for fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate?
The canonical SMILES for fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate is CC(=O)Nc1cc(Nc2cccc(C)c2C(=O)OF)cc(C(C)(C)C)c1.O=COF.
What is the InChIKey of fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate?
The InChIKey is WFMUXKDYTZFNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3.CHFO2/c1-12-7-6-8-17(18(12)19(25)26-21)23-16-10-14(20(3,4)5)9-15(11-16)22-13(2)24;2-4-1-3/h6-11,23H,1-5H3,(H,22,24);1H.
What are the key properties of fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate?
fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate has a molecular weight of 422.43 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-(3-acetamido-5-tert-butylanilino)-6-methylbenzoate;fluoro formate is sourced from PubChem (CID 169257375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).