ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate

C22H23F4NO3 — CID 168904720

IUPACethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate
SMILESCC.CC#CN(C)c1cc(C(=O)OC)cc(-c2ccc(OC(F)(F)F)cc2F)c1C
InChIInChI=1S/C20H17F4NO3.C2H6/c1-5-8-25(3)18-10-13(19(26)27-4)9-16(12(18)2)15-7-6-14(11-17(15)21)28-20(22,23)24;1-2/h6-7,9-11H,1-4H3;1-2H3
InChIKeyXDFYJKAOXRSPNR-UHFFFAOYSA-N
MW425.42 g/mol
LogP5.93
Rot. Bonds4

About ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate

ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate (PubChem CID 168904720) has the molecular formula C22H23F4NO3 and a molecular weight of 425.42 g/mol. Its IUPAC name is ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate.

Molecular Properties

Compound Nameethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate
PubChem CID168904720
Molecular FormulaC22H23F4NO3
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC Nameethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate
SMILESCC.CC#CN(C)c1cc(C(=O)OC)cc(-c2ccc(OC(F)(F)F)cc2F)c1C
InChIInChI=1S/C20H17F4NO3.C2H6/c1-5-8-25(3)18-10-13(19(26)27-4)9-16(12(18)2)15-7-6-14(11-17(15)21)28-20(22,23)24;1-2/h6-7,9-11H,1-4H3;1-2H3
InChIKeyXDFYJKAOXRSPNR-UHFFFAOYSA-N
XLogP5.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate?
The IUPAC name of ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate (CID 168904720) is ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate.
What is the SMILES notation for ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate?
The canonical SMILES for ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate is CC.CC#CN(C)c1cc(C(=O)OC)cc(-c2ccc(OC(F)(F)F)cc2F)c1C.
What is the InChIKey of ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate?
The InChIKey is XDFYJKAOXRSPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO3.C2H6/c1-5-8-25(3)18-10-13(19(26)27-4)9-16(12(18)2)15-7-6-14(11-17(15)21)28-20(22,23)24;1-2/h6-7,9-11H,1-4H3;1-2H3.
What are the key properties of ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate?
ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate has a molecular weight of 425.42 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate is sourced from PubChem (CID 168904720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).