2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol

C15H20F3N5O — CID 145145659

IUPAC2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C15H20F3N5O/c16-15(17,18)13-8-23(6-5-22-13)11(14(20)21)7-10(19)9-3-1-2-4-12(9)24/h1-4,7,13,22,24H,5-6,8,19-21H2/b10-7-
InChIKeyVJHKJPQWZVXBAI-YFHOEESVSA-N
MW343.35 g/mol
LogP0.61
Rot. Bonds3

About 2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol (PubChem CID 145145659) has the molecular formula C15H20F3N5O and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol
PubChem CID145145659
Molecular FormulaC15H20F3N5O
Molecular Weight343.35 g/mol
Exact Mass343.16
IUPAC Name2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C15H20F3N5O/c16-15(17,18)13-8-23(6-5-22-13)11(14(20)21)7-10(19)9-3-1-2-4-12(9)24/h1-4,7,13,22,24H,5-6,8,19-21H2/b10-7-
InChIKeyVJHKJPQWZVXBAI-YFHOEESVSA-N
XLogP0.61
TPSA113.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol?
The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol (CID 145145659) is 2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol is NC(N)=C(/C=C(\N)c1ccccc1O)N1CCNC(C(F)(F)F)C1.
What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol?
The InChIKey is VJHKJPQWZVXBAI-YFHOEESVSA-N. The full InChI is InChI=1S/C15H20F3N5O/c16-15(17,18)13-8-23(6-5-22-13)11(14(20)21)7-10(19)9-3-1-2-4-12(9)24/h1-4,7,13,22,24H,5-6,8,19-21H2/b10-7-.
What are the key properties of 2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol?
2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol has a molecular weight of 343.35 g/mol, XLogP of 0.61, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1,4,4-triamino-3-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 145145659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).