2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol

C17H16F3NO — CID 71425562

IUPAC2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol
SMILESC=CCC(Nc1ccccc1O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO/c1-2-5-14(21-15-6-3-4-7-16(15)22)12-8-10-13(11-9-12)17(18,19)20/h2-4,6-11,14,21-22H,1,5H2
InChIKeyNLZPMQAJYOIKPU-UHFFFAOYSA-N
MW307.32 g/mol
LogP5.14
Rot. Bonds5

About 2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol

2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol (PubChem CID 71425562) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol
PubChem CID71425562
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol
SMILESC=CCC(Nc1ccccc1O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO/c1-2-5-14(21-15-6-3-4-7-16(15)22)12-8-10-13(11-9-12)17(18,19)20/h2-4,6-11,14,21-22H,1,5H2
InChIKeyNLZPMQAJYOIKPU-UHFFFAOYSA-N
XLogP5.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.32
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol?
The IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol (CID 71425562) is 2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol is C=CCC(Nc1ccccc1O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol?
The InChIKey is NLZPMQAJYOIKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO/c1-2-5-14(21-15-6-3-4-7-16(15)22)12-8-10-13(11-9-12)17(18,19)20/h2-4,6-11,14,21-22H,1,5H2.
What are the key properties of 2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol?
2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol has a molecular weight of 307.32 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol is sourced from PubChem (CID 71425562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).