[2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate

C17H16F2O2 — CID 54290430

IUPAC[2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)Oc1ccc(-c2cccc(F)c2)cc1F
InChIInChI=1S/C17H16F2O2/c1-3-11(2)17(20)21-16-8-7-13(10-15(16)19)12-5-4-6-14(18)9-12/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyRXCXWDMNTBHQRK-NSHDSACASA-N
MW290.31 g/mol
LogP4.58
Rot. Bonds4

About [2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate

[2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate (PubChem CID 54290430) has the molecular formula C17H16F2O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is [2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate
PubChem CID54290430
Molecular FormulaC17H16F2O2
Molecular Weight290.31 g/mol
Exact Mass290.11
IUPAC Name[2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)Oc1ccc(-c2cccc(F)c2)cc1F
InChIInChI=1S/C17H16F2O2/c1-3-11(2)17(20)21-16-8-7-13(10-15(16)19)12-5-4-6-14(18)9-12/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyRXCXWDMNTBHQRK-NSHDSACASA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate?
The IUPAC name of [2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate (CID 54290430) is [2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate.
What is the SMILES notation for [2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate?
The canonical SMILES for [2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)Oc1ccc(-c2cccc(F)c2)cc1F.
What is the InChIKey of [2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate?
The InChIKey is RXCXWDMNTBHQRK-NSHDSACASA-N. The full InChI is InChI=1S/C17H16F2O2/c1-3-11(2)17(20)21-16-8-7-13(10-15(16)19)12-5-4-6-14(18)9-12/h4-11H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of [2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate?
[2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate has a molecular weight of 290.31 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate is sourced from PubChem (CID 54290430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).