(1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine

C22H25F3N4 — CID 142127271

IUPAC(1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine
SMILESC=C(N/C(N)=C/C(=C\N)c1ccccc1C(F)(F)F)c1ccccc1NCCC
InChIInChI=1S/C22H25F3N4/c1-3-12-28-20-11-7-5-8-17(20)15(2)29-21(27)13-16(14-26)18-9-4-6-10-19(18)22(23,24)25/h4-11,13-14,28-29H,2-3,12,26-27H2,1H3/b16-14+,21-13+
InChIKeyBQKFFNTXKNRPRE-KITWBGPISA-N
MW402.46 g/mol
LogP4.89
Rot. Bonds8

About (1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine

(1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine (PubChem CID 142127271) has the molecular formula C22H25F3N4 and a molecular weight of 402.46 g/mol. Its IUPAC name is (1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine
PubChem CID142127271
Molecular FormulaC22H25F3N4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name(1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine
SMILESC=C(N/C(N)=C/C(=C\N)c1ccccc1C(F)(F)F)c1ccccc1NCCC
InChIInChI=1S/C22H25F3N4/c1-3-12-28-20-11-7-5-8-17(20)15(2)29-21(27)13-16(14-26)18-9-4-6-10-19(18)22(23,24)25/h4-11,13-14,28-29H,2-3,12,26-27H2,1H3/b16-14+,21-13+
InChIKeyBQKFFNTXKNRPRE-KITWBGPISA-N
XLogP4.89
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3E)-1-cyclohexyl-3-N-[1-[2-(propylamino)phenyl]ethenyl]-5-[2-(trifluoromethyl)phenyl]penta-1,3-diene-1,3-diamine
CID 142126168
2-[(E)-1-[2-(propylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]aniline
CID 142128521
1-pent-1-en-2-yl-2-(trifluoromethyl)benzene
CID 155364675
2-tert-butyl-N-propylaniline
CID 39238556
2-amino-N'-[2-(2-ethenylphenyl)-2-iminoethyl]-N-[1-[2-(propylamino)phenyl]ethenyl]benzenecarboximidamide
CID 142127756
ethyl 2-(propylamino)benzoate
CID 15662762
3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine
CID 142126970
2-[2-(propylamino)phenyl]acetamide
CID 43738591
1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine
CID 113498113
methyl 2-[[2-(propylamino)benzoyl]amino]propanoate
CID 63108414
N-(3-propoxypropyl)-2-(trifluoromethyl)aniline
CID 82944074
N,N-diethyl-2-(propylamino)benzamide
CID 62171276

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
The IUPAC name of (1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine (CID 142127271) is (1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine is C=C(N/C(N)=C/C(=C\N)c1ccccc1C(F)(F)F)c1ccccc1NCCC.
What is the InChIKey of (1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
The InChIKey is BQKFFNTXKNRPRE-KITWBGPISA-N. The full InChI is InChI=1S/C22H25F3N4/c1-3-12-28-20-11-7-5-8-17(20)15(2)29-21(27)13-16(14-26)18-9-4-6-10-19(18)22(23,24)25/h4-11,13-14,28-29H,2-3,12,26-27H2,1H3/b16-14+,21-13+.
What are the key properties of (1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
(1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine has a molecular weight of 402.46 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-N'-[1-[2-(propylamino)phenyl]ethenyl]-3-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 142127271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).