N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

C18H19ClF3NO — CID 4728546

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C2(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CCC(C2)C1(C)C
InChIInChI=1S/C18H19ClF3NO/c1-10-16(2,3)12-6-7-17(10,9-12)15(24)23-14-8-11(18(20,21)22)4-5-13(14)19/h4-5,8,12H,1,6-7,9H2,2-3H3,(H,23,24)
InChIKeyZVISZDKBFFGAEA-UHFFFAOYSA-N
MW357.80 g/mol
LogP5.68
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4728546) has the molecular formula C18H19ClF3NO and a molecular weight of 357.80 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4728546
Molecular FormulaC18H19ClF3NO
Molecular Weight357.80 g/mol
Exact Mass357.11
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C2(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CCC(C2)C1(C)C
InChIInChI=1S/C18H19ClF3NO/c1-10-16(2,3)12-6-7-17(10,9-12)15(24)23-14-8-11(18(20,21)22)4-5-13(14)19/h4-5,8,12H,1,6-7,9H2,2-3H3,(H,23,24)
InChIKeyZVISZDKBFFGAEA-UHFFFAOYSA-N
XLogP5.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.80
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (CID 4728546) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is C=C1C2(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CCC(C2)C1(C)C.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is ZVISZDKBFFGAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NO/c1-10-16(2,3)12-6-7-17(10,9-12)15(24)23-14-8-11(18(20,21)22)4-5-13(14)19/h4-5,8,12H,1,6-7,9H2,2-3H3,(H,23,24).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4728546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).