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

C21H21F3N2O — CID 168904938

IUPACethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCC.CC#CN(C)c1cc(C#N)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C19H15F3N2O.C2H6/c1-4-9-24(3)18-11-14(12-23)10-17(13(18)2)15-5-7-16(8-6-15)25-19(20,21)22;1-2/h5-8,10-11H,1-3H3;1-2H3
InChIKeyNKTVCWFNXNTFNP-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.88
Rot. Bonds3

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

ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 168904938) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Nameethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID168904938
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Nameethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCC.CC#CN(C)c1cc(C#N)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C19H15F3N2O.C2H6/c1-4-9-24(3)18-11-14(12-23)10-17(13(18)2)15-5-7-16(8-6-15)25-19(20,21)22;1-2/h5-8,10-11H,1-3H3;1-2H3
InChIKeyNKTVCWFNXNTFNP-UHFFFAOYSA-N
XLogP5.88
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.88
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 ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile (CID 168904938) is ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile is CC.CC#CN(C)c1cc(C#N)cc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is NKTVCWFNXNTFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O.C2H6/c1-4-9-24(3)18-11-14(12-23)10-17(13(18)2)15-5-7-16(8-6-15)25-19(20,21)22;1-2/h5-8,10-11H,1-3H3;1-2H3.
What are the key properties of ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 374.41 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 168904938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).