2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol

C16H22F3N3O — CID 171837873

IUPAC2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESCCC(C)N/C(N)=C/C(C)=C(\N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H22F3N3O/c1-4-10(3)22-14(20)7-9(2)15(21)12-6-5-11(8-13(12)23)16(17,18)19/h5-8,10,22-23H,4,20-21H2,1-3H3/b14-7+,15-9-
InChIKeyBMKYWMPJLILBDS-RTEVRSITSA-N
MW329.37 g/mol
LogP3.29
Rot. Bonds5

About 2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol

2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol (PubChem CID 171837873) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
PubChem CID171837873
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESCCC(C)N/C(N)=C/C(C)=C(\N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H22F3N3O/c1-4-10(3)22-14(20)7-9(2)15(21)12-6-5-11(8-13(12)23)16(17,18)19/h5-8,10,22-23H,4,20-21H2,1-3H3/b14-7+,15-9-
InChIKeyBMKYWMPJLILBDS-RTEVRSITSA-N
XLogP3.29
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol (CID 171837873) is 2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol is CCC(C)N/C(N)=C/C(C)=C(\N)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The InChIKey is BMKYWMPJLILBDS-RTEVRSITSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-4-10(3)22-14(20)7-9(2)15(21)12-6-5-11(8-13(12)23)16(17,18)19/h5-8,10,22-23H,4,20-21H2,1-3H3/b14-7+,15-9-.
What are the key properties of 2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol?
2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol has a molecular weight of 329.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3E)-1,4-diamino-4-(butan-2-ylamino)-2-methylbuta-1,3-dienyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171837873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).