N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane

C23H25Cl2F3N4 — CID 145099328

IUPACN-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane
SMILESC.CN(C)CCCNc1nc(/C=C/c2ccc(Cl)c(Cl)c2)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H21Cl2F3N4.CH4/c1-31(2)12-4-11-28-21-15-5-3-6-16(22(25,26)27)20(15)29-19(30-21)10-8-14-7-9-17(23)18(24)13-14;/h3,5-10,13H,4,11-12H2,1-2H3,(H,28,29,30);1H4/b10-8+;
InChIKeyFUNHJIVTOLSAQG-VRTOBVRTSA-N
MW485.38 g/mol
LogP7.13
Rot. Bonds7

About N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane

N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane (PubChem CID 145099328) has the molecular formula C23H25Cl2F3N4 and a molecular weight of 485.38 g/mol. Its IUPAC name is N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane.

Molecular Properties

Compound NameN-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane
PubChem CID145099328
Molecular FormulaC23H25Cl2F3N4
Molecular Weight485.38 g/mol
Exact Mass484.14
IUPAC NameN-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane
SMILESC.CN(C)CCCNc1nc(/C=C/c2ccc(Cl)c(Cl)c2)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H21Cl2F3N4.CH4/c1-31(2)12-4-11-28-21-15-5-3-6-16(22(25,26)27)20(15)29-19(30-21)10-8-14-7-9-17(23)18(24)13-14;/h3,5-10,13H,4,11-12H2,1-2H3,(H,28,29,30);1H4/b10-8+;
InChIKeyFUNHJIVTOLSAQG-VRTOBVRTSA-N
XLogP7.13
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane?
The IUPAC name of N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane (CID 145099328) is N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane.
What is the SMILES notation for N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane?
The canonical SMILES for N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane is C.CN(C)CCCNc1nc(/C=C/c2ccc(Cl)c(Cl)c2)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane?
The InChIKey is FUNHJIVTOLSAQG-VRTOBVRTSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4.CH4/c1-31(2)12-4-11-28-21-15-5-3-6-16(22(25,26)27)20(15)29-19(30-21)10-8-14-7-9-17(23)18(24)13-14;/h3,5-10,13H,4,11-12H2,1-2H3,(H,28,29,30);1H4/b10-8+;.
What are the key properties of N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane?
N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane has a molecular weight of 485.38 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-8-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;methane is sourced from PubChem (CID 145099328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).