6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane

C21H19BrF4N2O — CID 168905106

IUPAC6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane
SMILESCC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2F)cc(Br)c1C#N
InChIInChI=1S/C19H13BrF4N2O.C2H6/c1-4-7-26(3)18-11(2)14(9-16(20)15(18)10-25)13-6-5-12(8-17(13)21)27-19(22,23)24;1-2/h5-6,8-9H,1-3H3;1-2H3
InChIKeyFDQQJUICIXTGMR-UHFFFAOYSA-N
MW471.29 g/mol
LogP6.78
Rot. Bonds3

About 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane

6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane (PubChem CID 168905106) has the molecular formula C21H19BrF4N2O and a molecular weight of 471.29 g/mol. Its IUPAC name is 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane.

Molecular Properties

Compound Name6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane
PubChem CID168905106
Molecular FormulaC21H19BrF4N2O
Molecular Weight471.29 g/mol
Exact Mass470.06
IUPAC Name6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane
SMILESCC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2F)cc(Br)c1C#N
InChIInChI=1S/C19H13BrF4N2O.C2H6/c1-4-7-26(3)18-11(2)14(9-16(20)15(18)10-25)13-6-5-12(8-17(13)21)27-19(22,23)24;1-2/h5-6,8-9H,1-3H3;1-2H3
InChIKeyFDQQJUICIXTGMR-UHFFFAOYSA-N
XLogP6.78
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.29
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane?
The IUPAC name of 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane (CID 168905106) is 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane.
What is the SMILES notation for 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane?
The canonical SMILES for 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane is CC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2F)cc(Br)c1C#N.
What is the InChIKey of 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane?
The InChIKey is FDQQJUICIXTGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF4N2O.C2H6/c1-4-7-26(3)18-11(2)14(9-16(20)15(18)10-25)13-6-5-12(8-17(13)21)27-19(22,23)24;1-2/h5-6,8-9H,1-3H3;1-2H3.
What are the key properties of 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane?
6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane has a molecular weight of 471.29 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane is sourced from PubChem (CID 168905106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).