N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C16H17F2NO2 — CID 4909201

IUPACN-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)C2(C(=O)Nc3ccc(F)c(F)c3)CCC1C2
InChIInChI=1S/C16H17F2NO2/c1-15(2)9-5-6-16(8-9,13(15)20)14(21)19-10-3-4-11(17)12(18)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,21)
InChIKeyMAUQYYXBPCLLMY-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.30
Rot. Bonds2

About N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4909201) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4909201
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC NameN-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)C2(C(=O)Nc3ccc(F)c(F)c3)CCC1C2
InChIInChI=1S/C16H17F2NO2/c1-15(2)9-5-6-16(8-9,13(15)20)14(21)19-10-3-4-11(17)12(18)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,21)
InChIKeyMAUQYYXBPCLLMY-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S)-N-[3-[[(1R,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2129761
N-(2,5-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858652
(1R,4S)-3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98137589
(1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138048
ethyl 4-[(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
CID 4728653
(1R,4S)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98145990
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858651
(1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50897880
(1S,4S)-N-(3,4-dimethylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7123925
(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 50897820
(1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98137952
N-(3,4-difluorophenyl)-1-phenylcyclopentane-1-carboxamide
CID 4646133

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 4909201) is N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)C(=O)C2(C(=O)Nc3ccc(F)c(F)c3)CCC1C2.
What is the InChIKey of N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is MAUQYYXBPCLLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-15(2)9-5-6-16(8-9,13(15)20)14(21)19-10-3-4-11(17)12(18)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,21).
What are the key properties of N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 293.31 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4909201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).