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

C21H21F4N3O — CID 168905538

IUPAC6-amino-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(N)c1C#N
InChIInChI=1S/C19H15F4N3O.C2H6/c1-4-7-26(3)18-11(2)14(9-17(25)15(18)10-24)13-6-5-12(8-16(13)20)27-19(21,22)23;1-2/h5-6,8-9H,25H2,1-3H3;1-2H3
InChIKeyDKJMGOQBXXLOKX-UHFFFAOYSA-N
MW407.41 g/mol
LogP5.60
Rot. Bonds3

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

6-amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane (PubChem CID 168905538) has the molecular formula C21H21F4N3O and a molecular weight of 407.41 g/mol. Its IUPAC name is 6-amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane.

Molecular Properties

Compound Name6-amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane
PubChem CID168905538
Molecular FormulaC21H21F4N3O
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC Name6-amino-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(N)c1C#N
InChIInChI=1S/C19H15F4N3O.C2H6/c1-4-7-26(3)18-11(2)14(9-17(25)15(18)10-24)13-6-5-12(8-16(13)20)27-19(21,22)23;1-2/h5-6,8-9H,25H2,1-3H3;1-2H3
InChIKeyDKJMGOQBXXLOKX-UHFFFAOYSA-N
XLogP5.60
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
CID 44591730
4-(Methylamino)-3-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 17965938
4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 59820952
2-(2-Fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile
CID 143366959
2,6-difluoro-N-methyl-4-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]aniline
CID 155260874
4-[(Z)-but-2-en-2-yl]-2-[2-(difluoromethoxy)-6-fluorophenyl]-5-(methylamino)benzonitrile
CID 167237318
2-[2-(Difluoromethoxy)-6-methylphenyl]-4-[1-(3-ethyl-5-methyl-4-propylphenyl)ethenyl]-5-(methylamino)benzonitrile
CID 167237422
6-[2-(Difluoromethoxy)-6-fluorophenyl]-1,2-dihydroquinoline-7-carbonitrile
CID 167237671
2-[2-(difluoromethoxy)-6-fluorophenyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]benzonitrile
CID 167237949
methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen
CID 168904531
3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904536
6-amino-3-methyl-2-[methyl-[(E)-2-methylbut-1-enyl]amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 168904543

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane?
The IUPAC name of 6-amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane (CID 168905538) is 6-amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane.
What is the SMILES notation for 6-amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane?
The canonical SMILES for 6-amino-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(N)c1C#N.
What is the InChIKey of 6-amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane?
The InChIKey is DKJMGOQBXXLOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O.C2H6/c1-4-7-26(3)18-11(2)14(9-17(25)15(18)10-24)13-6-5-12(8-16(13)20)27-19(21,22)23;1-2/h5-6,8-9H,25H2,1-3H3;1-2H3.
What are the key properties of 6-amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane?
6-amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane has a molecular weight of 407.41 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane is sourced from PubChem (CID 168905538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).