3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile

C26H29FN4 — CID 155542597

IUPAC3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)c(C#N)c2F)cc1
InChIInChI=1S/C26H29FN4/c1-29(2)20-11-7-18(8-12-20)25(19-9-13-21(14-10-19)30(3)4)22-15-16-24(31(5)6)23(17-28)26(22)27/h7-16,25H,1-6H3
InChIKeyLEADIDYRQCBNFB-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.08
Rot. Bonds6

About 3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile

3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile (PubChem CID 155542597) has the molecular formula C26H29FN4 and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile
PubChem CID155542597
Molecular FormulaC26H29FN4
Molecular Weight416.54 g/mol
Exact Mass416.24
IUPAC Name3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)c(C#N)c2F)cc1
InChIInChI=1S/C26H29FN4/c1-29(2)20-11-7-18(8-12-20)25(19-9-13-21(14-10-19)30(3)4)22-15-16-24(31(5)6)23(17-28)26(22)27/h7-16,25H,1-6H3
InChIKeyLEADIDYRQCBNFB-UHFFFAOYSA-N
XLogP5.08
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Leucomalachite green
CID 67215
Leucocrystal Violet
CID 69048
3-(4-(Dimethylamino)phenyl)-2-(4-fluorophenyl)acrylonitrile
CID 853950
3-(4-(Dimethylamino)phenyl)-2-phenylacrylonitrile
CID 5377203
(2Z)-3-[4-(dimethylamino)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 853953
4,5-Bis(dimethylamino)naphthalene-1-carbonitrile
CID 2327119
3-(4-(Dimethylamino)phenyl)-2-(4-methylphenyl)acrylonitrile
CID 5377626
6-(3-Cyano-5-fluorophenyl)-1,2-dihydro-2,2,4-trimethylquinoline
CID 9839013
LG-120753
CID 9925534
4-[5-[4-[(E)-2-cyanovinyl]-2-methyl-anilino]-2-fluoro-anilino]benzonitrile
CID 75203726
1,1,2-Ethanetricarbonitrile, 2-[4-(dibutylamino)phenyl]-
CID 115823
1,1,2-Ethenetricarbonitrile, 2-(4-(butyl(2-phenylethyl)amino)phenyl)-
CID 19881026

Frequently Asked Questions

What is the IUPAC name of 3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The IUPAC name of 3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile (CID 155542597) is 3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile.
What is the SMILES notation for 3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The canonical SMILES for 3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile is CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)c(C#N)c2F)cc1.
What is the InChIKey of 3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The InChIKey is LEADIDYRQCBNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4/c1-29(2)20-11-7-18(8-12-20)25(19-9-13-21(14-10-19)30(3)4)22-15-16-24(31(5)6)23(17-28)26(22)27/h7-16,25H,1-6H3.
What are the key properties of 3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile?
3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile has a molecular weight of 416.54 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile is sourced from PubChem (CID 155542597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).