2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide

C12H16Cl3NO — CID 10732733

IUPAC2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide
SMILESC=C1[C@@H](NC(=O)C(Cl)(Cl)Cl)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H16Cl3NO/c1-6-8-4-7(11(8,2)3)5-9(6)16-10(17)12(13,14)15/h7-9H,1,4-5H2,2-3H3,(H,16,17)/t7-,8+,9+/m1/s1
InChIKeyYJPWMPVCJHDKHD-VGMNWLOBSA-N
MW296.63 g/mol
LogP3.46
Rot. Bonds1

About 2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide

2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide (PubChem CID 10732733) has the molecular formula C12H16Cl3NO and a molecular weight of 296.63 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide
PubChem CID10732733
Molecular FormulaC12H16Cl3NO
Molecular Weight296.63 g/mol
Exact Mass295.03
IUPAC Name2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide
SMILESC=C1[C@@H](NC(=O)C(Cl)(Cl)Cl)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H16Cl3NO/c1-6-8-4-7(11(8,2)3)5-9(6)16-10(17)12(13,14)15/h7-9H,1,4-5H2,2-3H3,(H,16,17)/t7-,8+,9+/m1/s1
InChIKeyYJPWMPVCJHDKHD-VGMNWLOBSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.63
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-sulfamoylpropanamide
CID 166281371
N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-4-sulfamoylcyclohexane-1-carboxamide
CID 166281376
1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea
CID 166281234
N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 166281366
(2S)-2-amino-N-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-hydroxyphenyl)propanamide
CID 167991166
1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
CID 166272299
(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)methylcarbamic acid
CID 18782852
1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea
CID 166279714
(1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
CID 90954525
2,2,2-trichloro-N-(7-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-furo[2,3-c]pyran-5-yl)acetamide
CID 22560928
2,2,2-trichloro-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 67833389
2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol
CID 59918329

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide (CID 10732733) is 2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide is C=C1[C@@H](NC(=O)C(Cl)(Cl)Cl)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide?
The InChIKey is YJPWMPVCJHDKHD-VGMNWLOBSA-N. The full InChI is InChI=1S/C12H16Cl3NO/c1-6-8-4-7(11(8,2)3)5-9(6)16-10(17)12(13,14)15/h7-9H,1,4-5H2,2-3H3,(H,16,17)/t7-,8+,9+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide?
2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide has a molecular weight of 296.63 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]acetamide is sourced from PubChem (CID 10732733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).