3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one

C11H7ClF5NO — CID 74965622

IUPAC3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one
SMILESNC(=CC(=O)c1ccc(Cl)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7ClF5NO/c12-7-3-1-6(2-4-7)8(19)5-9(18)10(13,14)11(15,16)17/h1-5H,18H2
InChIKeyDPQFDNXOOPVEHC-UHFFFAOYSA-N
MW299.63 g/mol
LogP3.56
Rot. Bonds3

About 3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one

3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one (PubChem CID 74965622) has the molecular formula C11H7ClF5NO and a molecular weight of 299.63 g/mol. Its IUPAC name is 3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one.

Molecular Properties

Compound Name3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one
PubChem CID74965622
Molecular FormulaC11H7ClF5NO
Molecular Weight299.63 g/mol
Exact Mass299.01
IUPAC Name3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one
SMILESNC(=CC(=O)c1ccc(Cl)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7ClF5NO/c12-7-3-1-6(2-4-7)8(19)5-9(18)10(13,14)11(15,16)17/h1-5H,18H2
InChIKeyDPQFDNXOOPVEHC-UHFFFAOYSA-N
XLogP3.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.63
LogP ≤ 53.56
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'}

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Related Compounds

(E)-3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one
CID 87527420
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91715952
(Z)-4-amino-1,1,1,5,5,6,6,6-octafluorohex-3-en-2-one
CID 117063906
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one
CID 67682583
4-chloro(13C)benzoic acid
CID 66995527
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
4-chlorobenzoic acid;fluoromethane
CID 174932068
(2Z)-1-(4-chlorophenyl)-2-hydroxyiminoethanone
CID 6399483
(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one
CID 100936418

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one?
The IUPAC name of 3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one (CID 74965622) is 3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one.
What is the SMILES notation for 3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one?
The canonical SMILES for 3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one is NC(=CC(=O)c1ccc(Cl)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one?
The InChIKey is DPQFDNXOOPVEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF5NO/c12-7-3-1-6(2-4-7)8(19)5-9(18)10(13,14)11(15,16)17/h1-5H,18H2.
What are the key properties of 3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one?
3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one has a molecular weight of 299.63 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one is sourced from PubChem (CID 74965622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).