4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide

C13H15F3N4O — CID 178030416

IUPAC4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESNC(N)=C/C=C(\N)c1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)7-20-12(21)9-3-1-8(2-4-9)10(17)5-6-11(18)19/h1-6H,7,17-19H2,(H,20,21)/b10-5-
InChIKeyTWMXXELDOGDEQR-YHYXMXQVSA-N
MW300.28 g/mol
LogP1.04
Rot. Bonds4

About 4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 178030416) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID178030416
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESNC(N)=C/C=C(\N)c1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)7-20-12(21)9-3-1-8(2-4-9)10(17)5-6-11(18)19/h1-6H,7,17-19H2,(H,20,21)/b10-5-
InChIKeyTWMXXELDOGDEQR-YHYXMXQVSA-N
XLogP1.04
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.04
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

4-(carbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 47137889
ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130
CID 165403865
CID 165403865
4-[(Z)-hydroxyiminomethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 87391037
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752
4-(3-aminopropanoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 119290874
N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 69129380
4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 30822215
4-(2,5-dimethylpyrrol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 2576736
4-amino-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)benzamide
CID 62153422
4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119726154
4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34635942

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 178030416) is 4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide is NC(N)=C/C=C(\N)c1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is TWMXXELDOGDEQR-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H15F3N4O/c14-13(15,16)7-20-12(21)9-3-1-8(2-4-9)10(17)5-6-11(18)19/h1-6H,7,17-19H2,(H,20,21)/b10-5-.
What are the key properties of 4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 300.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 178030416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).