N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide

C16H17ClFNO3 — CID 11529926

IUPACN-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide
SMILESCCC1(C)CC(=O)C(C(=O)Nc2ccc(F)c(Cl)c2)C(=O)C1
InChIInChI=1S/C16H17ClFNO3/c1-3-16(2)7-12(20)14(13(21)8-16)15(22)19-9-4-5-11(18)10(17)6-9/h4-6,14H,3,7-8H2,1-2H3,(H,19,22)
InChIKeyPOLSZCFKMGRVGJ-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.38
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide

N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide (PubChem CID 11529926) has the molecular formula C16H17ClFNO3 and a molecular weight of 325.77 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide
PubChem CID11529926
Molecular FormulaC16H17ClFNO3
Molecular Weight325.77 g/mol
Exact Mass325.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide
SMILESCCC1(C)CC(=O)C(C(=O)Nc2ccc(F)c(Cl)c2)C(=O)C1
InChIInChI=1S/C16H17ClFNO3/c1-3-16(2)7-12(20)14(13(21)8-16)15(22)19-9-4-5-11(18)10(17)6-9/h4-6,14H,3,7-8H2,1-2H3,(H,19,22)
InChIKeyPOLSZCFKMGRVGJ-UHFFFAOYSA-N
XLogP3.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide
CID 11493541
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N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
2,2-dichloro-N-(3-chloro-4-fluorophenyl)-1-methylcyclopropane-1-carboxamide
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CID 7357016
4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628313
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
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3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid
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(6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 41090829
2-N-(3-chloro-4-fluorophenyl)-1-N-(4-chloro-2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109143094
1-N-(3-chloro-4-fluorophenyl)-2-N-(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 109143222
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide (CID 11529926) is N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide is CCC1(C)CC(=O)C(C(=O)Nc2ccc(F)c(Cl)c2)C(=O)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide?
The InChIKey is POLSZCFKMGRVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO3/c1-3-16(2)7-12(20)14(13(21)8-16)15(22)19-9-4-5-11(18)10(17)6-9/h4-6,14H,3,7-8H2,1-2H3,(H,19,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide has a molecular weight of 325.77 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide is sourced from PubChem (CID 11529926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).