(1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

C17H19BrFNO — CID 98086136

IUPAC(1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(F)cc1Br)C2
InChIInChI=1S/C17H19BrFNO/c1-10-16(2,3)11-6-7-17(10,9-11)15(21)20-14-5-4-12(19)8-13(14)18/h4-5,8,11H,1,6-7,9H2,2-3H3,(H,20,21)/t11-,17+/m0/s1
InChIKeyAZKXBBBYDKHVRT-APPDUMDISA-N
MW352.25 g/mol
LogP4.91
Rot. Bonds2

About (1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

(1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98086136) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is (1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98086136
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name(1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(F)cc1Br)C2
InChIInChI=1S/C17H19BrFNO/c1-10-16(2,3)11-6-7-17(10,9-11)15(21)20-14-5-4-12(19)8-13(14)18/h4-5,8,11H,1,6-7,9H2,2-3H3,(H,20,21)/t11-,17+/m0/s1
InChIKeyAZKXBBBYDKHVRT-APPDUMDISA-N
XLogP4.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.91
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)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 98086138
3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4728586
N-(2,5-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858652
(1R,4R)-N-(2-methoxy-5-methylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7366719
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
(1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7366961
3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2972478
(1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 98085454
1-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095716
(1R,4S)-N-(2-bromo-4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98077743
(1R,4R)-N'-(2-fluorobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 7364811

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (CID 98086136) is (1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(F)cc1Br)C2.
What is the InChIKey of (1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is AZKXBBBYDKHVRT-APPDUMDISA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-10-16(2,3)11-6-7-17(10,9-11)15(21)20-14-5-4-12(19)8-13(14)18/h4-5,8,11H,1,6-7,9H2,2-3H3,(H,20,21)/t11-,17+/m0/s1.
What are the key properties of (1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 352.25 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98086136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).