(Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one

C13H10F7NO2 — CID 101356177

IUPAC(Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one
SMILESCOc1ccc(N/C=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H10F7NO2/c1-23-9-4-2-8(3-5-9)21-7-6-10(22)11(14,15)12(16,17)13(18,19)20/h2-7,21H,1H3/b7-6-
InChIKeyYJZZRJZUIUNUCD-SREVYHEPSA-N
MW345.21 g/mol
LogP4.02
Rot. Bonds6

About (Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one

(Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one (PubChem CID 101356177) has the molecular formula C13H10F7NO2 and a molecular weight of 345.21 g/mol. Its IUPAC name is (Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one.

Molecular Properties

Compound Name(Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one
PubChem CID101356177
Molecular FormulaC13H10F7NO2
Molecular Weight345.21 g/mol
Exact Mass345.06
IUPAC Name(Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one
SMILESCOc1ccc(N/C=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H10F7NO2/c1-23-9-4-2-8(3-5-9)21-7-6-10(22)11(14,15)12(16,17)13(18,19)20/h2-7,21H,1H3/b7-6-
InChIKeyYJZZRJZUIUNUCD-SREVYHEPSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methoxyphenyl)nonanamide
CID 5048807
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
1,1,2,2,2-pentafluoro-N-(4-methoxyphenyl)ethanesulfonamide
CID 129295019
4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid
CID 131874294
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-methoxyphenyl)methylideneamino]heptanamide
CID 4283844
1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
CID 4143702
ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate
CID 12654232
(E)-1-(4-methoxyphenyl)-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346380
2-[(Z)-3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 5389023
2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 657715
2-[(4-methoxyanilino)methylidene]propanedioic acid
CID 18473105

Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one?
The IUPAC name of (Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one (CID 101356177) is (Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one.
What is the SMILES notation for (Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one?
The canonical SMILES for (Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one is COc1ccc(N/C=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one?
The InChIKey is YJZZRJZUIUNUCD-SREVYHEPSA-N. The full InChI is InChI=1S/C13H10F7NO2/c1-23-9-4-2-8(3-5-9)21-7-6-10(22)11(14,15)12(16,17)13(18,19)20/h2-7,21H,1H3/b7-6-.
What are the key properties of (Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one?
(Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one has a molecular weight of 345.21 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one is sourced from PubChem (CID 101356177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).