3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide

C18H20F3NO — CID 2972478

IUPAC3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C2(C(=O)Nc3cccc(C(F)(F)F)c3)CCC(C2)C1(C)C
InChIInChI=1S/C18H20F3NO/c1-11-16(2,3)13-7-8-17(11,10-13)15(23)22-14-6-4-5-12(9-14)18(19,20)21/h4-6,9,13H,1,7-8,10H2,2-3H3,(H,22,23)
InChIKeyJEQNRICCZJTQDS-UHFFFAOYSA-N
MW323.36 g/mol
LogP5.03
Rot. Bonds2

About 3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide

3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2972478) has the molecular formula C18H20F3NO and a molecular weight of 323.36 g/mol. Its IUPAC name is 3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2972478
Molecular FormulaC18H20F3NO
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C2(C(=O)Nc3cccc(C(F)(F)F)c3)CCC(C2)C1(C)C
InChIInChI=1S/C18H20F3NO/c1-11-16(2,3)13-7-8-17(11,10-13)15(23)22-14-6-4-5-12(9-14)18(19,20)21/h4-6,9,13H,1,7-8,10H2,2-3H3,(H,22,23)
InChIKeyJEQNRICCZJTQDS-UHFFFAOYSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.36
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98137589
(1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 98085454
(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
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
(1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide
CID 98525297
1,2,2,3-tetramethyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 4729479
(1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 23376339
methyl 2-[[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50903596
methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 906543
1-acetyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 39888148
N-(3,4-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4909201
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (CID 2972478) is 3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is C=C1C2(C(=O)Nc3cccc(C(F)(F)F)c3)CCC(C2)C1(C)C.
What is the InChIKey of 3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is JEQNRICCZJTQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO/c1-11-16(2,3)13-7-8-17(11,10-13)15(23)22-14-6-4-5-12(9-14)18(19,20)21/h4-6,9,13H,1,7-8,10H2,2-3H3,(H,22,23).
What are the key properties of 3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2972478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).