N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C17H17ClF3NO2 — CID 4908724

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)C(=O)C2
InChIInChI=1S/C17H17ClF3NO2/c1-15(2)9-5-6-16(15,13(23)8-9)14(24)22-12-7-10(17(19,20)21)3-4-11(12)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,22,24)
InChIKeyKEXZTAHNMDJXFD-UHFFFAOYSA-N
MW359.78 g/mol
LogP4.69
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4908724) has the molecular formula C17H17ClF3NO2 and a molecular weight of 359.78 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4908724
Molecular FormulaC17H17ClF3NO2
Molecular Weight359.78 g/mol
Exact Mass359.09
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)C(=O)C2
InChIInChI=1S/C17H17ClF3NO2/c1-15(2)9-5-6-16(15,13(23)8-9)14(24)22-12-7-10(17(19,20)21)3-4-11(12)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,22,24)
InChIKeyKEXZTAHNMDJXFD-UHFFFAOYSA-N
XLogP4.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 4908724) is N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)C2CCC1(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)C(=O)C2.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is KEXZTAHNMDJXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO2/c1-15(2)9-5-6-16(15,13(23)8-9)14(24)22-12-7-10(17(19,20)21)3-4-11(12)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,22,24).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 359.78 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4908724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).