(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

C17H20Br3NO2 — CID 98144363

IUPAC(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCOc1ccccc1NC(=O)[C@]12CC[C@@](C(Br)Br)([C@H]1Br)C2(C)C
InChIInChI=1S/C17H20Br3NO2/c1-15(2)16(13(19)20)8-9-17(15,12(16)18)14(22)21-10-6-4-5-7-11(10)23-3/h4-7,12-13H,8-9H2,1-3H3,(H,21,22)/t12-,16+,17+/m1/s1
InChIKeyNZJGUASGNASYCH-DQYPLSBCSA-N
MW510.06 g/mol
LogP5.32
Rot. Bonds4

About (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 98144363) has the molecular formula C17H20Br3NO2 and a molecular weight of 510.06 g/mol. Its IUPAC name is (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID98144363
Molecular FormulaC17H20Br3NO2
Molecular Weight510.06 g/mol
Exact Mass506.90
IUPAC Name(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCOc1ccccc1NC(=O)[C@]12CC[C@@](C(Br)Br)([C@H]1Br)C2(C)C
InChIInChI=1S/C17H20Br3NO2/c1-15(2)16(13(19)20)8-9-17(15,12(16)18)14(22)21-10-6-4-5-7-11(10)23-3/h4-7,12-13H,8-9H2,1-3H3,(H,21,22)/t12-,16+,17+/m1/s1
InChIKeyNZJGUASGNASYCH-DQYPLSBCSA-N
XLogP5.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 98144363) is (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is COc1ccccc1NC(=O)[C@]12CC[C@@](C(Br)Br)([C@H]1Br)C2(C)C.
What is the InChIKey of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is NZJGUASGNASYCH-DQYPLSBCSA-N. The full InChI is InChI=1S/C17H20Br3NO2/c1-15(2)16(13(19)20)8-9-17(15,12(16)18)14(22)21-10-6-4-5-7-11(10)23-3/h4-7,12-13H,8-9H2,1-3H3,(H,21,22)/t12-,16+,17+/m1/s1.
What are the key properties of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 510.06 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 98144363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).