(1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

C16H19Br2NO — CID 98144407

IUPAC(1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccccc1Br)[C@@H]2Br
InChIInChI=1S/C16H19Br2NO/c1-14(2)15(3)8-9-16(14,12(15)18)13(20)19-11-7-5-4-6-10(11)17/h4-7,12H,8-9H2,1-3H3,(H,19,20)/t12-,15+,16+/m1/s1
InChIKeyDLRVFCBBSLTBCI-KCXAZCMYSA-N
MW401.14 g/mol
LogP4.98
Rot. Bonds2

About (1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

(1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 98144407) has the molecular formula C16H19Br2NO and a molecular weight of 401.14 g/mol. Its IUPAC name is (1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID98144407
Molecular FormulaC16H19Br2NO
Molecular Weight401.14 g/mol
Exact Mass398.98
IUPAC Name(1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccccc1Br)[C@@H]2Br
InChIInChI=1S/C16H19Br2NO/c1-14(2)15(3)8-9-16(14,12(15)18)13(20)19-11-7-5-4-6-10(11)17/h4-7,12H,8-9H2,1-3H3,(H,19,20)/t12-,15+,16+/m1/s1
InChIKeyDLRVFCBBSLTBCI-KCXAZCMYSA-N
XLogP4.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.14
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-[5-[(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)amino]naphthalen-1-yl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4861466
6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513022
6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728185
6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4728183
(1R,4S,6R)-6-bromo-N-(4-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 11881511
(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 27290358
6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4861452
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4513020
N-(2-bromophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63141111
6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513021
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 98144407) is (1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccccc1Br)[C@@H]2Br.
What is the InChIKey of (1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is DLRVFCBBSLTBCI-KCXAZCMYSA-N. The full InChI is InChI=1S/C16H19Br2NO/c1-14(2)15(3)8-9-16(14,12(15)18)13(20)19-11-7-5-4-6-10(11)17/h4-7,12H,8-9H2,1-3H3,(H,19,20)/t12-,15+,16+/m1/s1.
What are the key properties of (1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
(1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 401.14 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 98144407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).