(Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one

C13H9F8NO — CID 15306735

IUPAC(Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one
SMILESN/C(=C\C(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H9F8NO/c14-10(15)12(18,19)13(20,21)11(16,17)9(22)6-8(23)7-4-2-1-3-5-7/h1-6,10H,22H2/b9-6-
InChIKeyNJGQOBOYSZYJMP-TWGQIWQCSA-N
MW347.21 g/mol
LogP3.88
Rot. Bonds6

About (Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one

(Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one (PubChem CID 15306735) has the molecular formula C13H9F8NO and a molecular weight of 347.21 g/mol. Its IUPAC name is (Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one
PubChem CID15306735
Molecular FormulaC13H9F8NO
Molecular Weight347.21 g/mol
Exact Mass347.06
IUPAC Name(Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one
SMILESN/C(=C\C(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H9F8NO/c14-10(15)12(18,19)13(20,21)11(16,17)9(22)6-8(23)7-4-2-1-3-5-7/h1-6,10H,22H2/b9-6-
InChIKeyNJGQOBOYSZYJMP-TWGQIWQCSA-N
XLogP3.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3,4,4,4-Heptafluoro-1-phenylbutan-1-one
CID 238424
2,2,3,3,3-Pentafluoro-1-phenylpropan-1-one
CID 238418
4,4,4-Trifluoro-1-(4-fluorophenyl)butan-1-one
CID 64564882
4-[(Z)-3-amino-4,4,4-trifluorobut-2-enoyl]benzonitrile
CID 44247922
(Z)-3-amino-4,4,4-trifluoro-1-(4-fluorophenyl)but-2-en-1-one
CID 44247923
(Z)-3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one
CID 44248049
4-Amino-1-(4-fluoro-phenyl)-butan-1-one
CID 14968310
(Z)-3-Amino-4,4,4-trifluoro-1-phenyl-2-buten-1-one
CID 5376101
4,4,4-Trifluoro-1-phenylbutan-1-one
CID 13555616
2-Propen-1-one, 3-amino-1,3-diphenyl-, (E)-
CID 5376383
Crotonophenone, 3-amino-
CID 5524548
4,4-Difluoro-1-phenylbutan-1-one
CID 79428888

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one?
The IUPAC name of (Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one (CID 15306735) is (Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one?
The canonical SMILES for (Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one is N/C(=C\C(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of (Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one?
The InChIKey is NJGQOBOYSZYJMP-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H9F8NO/c14-10(15)12(18,19)13(20,21)11(16,17)9(22)6-8(23)7-4-2-1-3-5-7/h1-6,10H,22H2/b9-6-.
What are the key properties of (Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one?
(Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one has a molecular weight of 347.21 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one is sourced from PubChem (CID 15306735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).