N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide

C26H36F3NO4 — CID 87502156

IUPACN-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide
SMILESCCCCCCCCCCCCc1ccc(NC(=O)C(C(=O)CF)(C(=O)CF)C(=O)CF)cc1
InChIInChI=1S/C26H36F3NO4/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)30-25(34)26(22(31)17-27,23(32)18-28)24(33)19-29/h13-16H,2-12,17-19H2,1H3,(H,30,34)
InChIKeyGBLWOJYCHJVHQO-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.69
Rot. Bonds19

About N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide

N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide (PubChem CID 87502156) has the molecular formula C26H36F3NO4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide
PubChem CID87502156
Molecular FormulaC26H36F3NO4
Molecular Weight483.57 g/mol
Exact Mass483.26
IUPAC NameN-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide
SMILESCCCCCCCCCCCCc1ccc(NC(=O)C(C(=O)CF)(C(=O)CF)C(=O)CF)cc1
InChIInChI=1S/C26H36F3NO4/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)30-25(34)26(22(31)17-27,23(32)18-28)24(33)19-29/h13-16H,2-12,17-19H2,1H3,(H,30,34)
InChIKeyGBLWOJYCHJVHQO-UHFFFAOYSA-N
XLogP5.69
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-butylphenyl)-2,2-dimethylpropanamide
CID 4601922
N-(4-heptylphenyl)heptanamide
CID 101077737
N'-(4-dodecylphenyl)oxamide
CID 118096540
2-amino-N-(4-butylphenyl)-2-methylpropanamide
CID 61267154
N-(4-tetradecylphenyl)undec-2-enamide
CID 167433428
N-(4-octylphenyl)undec-2-enamide
CID 167433429
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798
1-(4-heptylphenyl)-3-propylurea
CID 142021842
5-amino-N-(4-octylphenyl)furan-2-carboxamide
CID 142608726
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
2-(methylamino)-N-(4-pentylphenyl)acetamide
CID 61249144
2-amino-N-(4-butylphenyl)-2-methylpentanamide
CID 54928789

Frequently Asked Questions

What is the IUPAC name of N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide?
The IUPAC name of N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide (CID 87502156) is N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide.
What is the SMILES notation for N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide?
The canonical SMILES for N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide is CCCCCCCCCCCCc1ccc(NC(=O)C(C(=O)CF)(C(=O)CF)C(=O)CF)cc1.
What is the InChIKey of N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide?
The InChIKey is GBLWOJYCHJVHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3NO4/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)30-25(34)26(22(31)17-27,23(32)18-28)24(33)19-29/h13-16H,2-12,17-19H2,1H3,(H,30,34).
What are the key properties of N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide?
N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide has a molecular weight of 483.57 g/mol, XLogP of 5.69, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dodecylphenyl)-4-fluoro-2,2-bis(2-fluoroacetyl)-3-oxobutanamide is sourced from PubChem (CID 87502156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).