4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol

C23H21F2NO — CID 25149034

IUPAC4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNCCC=C(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C23H21F2NO/c24-21-14-17(15-22(25)23(21)27)16-26-13-7-12-20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-12,14-15,26-27H,7,13,16H2
InChIKeyNGZXGBBRTGEYNW-UHFFFAOYSA-N
MW365.42 g/mol
LogP5.28
Rot. Bonds7

About 4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol

4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol (PubChem CID 25149034) has the molecular formula C23H21F2NO and a molecular weight of 365.42 g/mol. Its IUPAC name is 4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol
PubChem CID25149034
Molecular FormulaC23H21F2NO
Molecular Weight365.42 g/mol
Exact Mass365.16
IUPAC Name4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNCCC=C(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C23H21F2NO/c24-21-14-17(15-22(25)23(21)27)16-26-13-7-12-20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-12,14-15,26-27H,7,13,16H2
InChIKeyNGZXGBBRTGEYNW-UHFFFAOYSA-N
XLogP5.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol?
The IUPAC name of 4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol (CID 25149034) is 4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol is Oc1c(F)cc(CNCCC=C(c2ccccc2)c2ccccc2)cc1F.
What is the InChIKey of 4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol?
The InChIKey is NGZXGBBRTGEYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO/c24-21-14-17(15-22(25)23(21)27)16-26-13-7-12-20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-12,14-15,26-27H,7,13,16H2.
What are the key properties of 4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol?
4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol has a molecular weight of 365.42 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-diphenylbut-3-enylamino)methyl]-2,6-difluorophenol is sourced from PubChem (CID 25149034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).