N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide

C14H18Cl3NO3 — CID 25129191

IUPACN-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide
SMILESO=C(N[C@@H]1C=CC[C@H]2OC3(CCCCC3)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3NO3/c15-14(16,17)12(19)18-9-5-4-6-10-11(9)21-13(20-10)7-2-1-3-8-13/h4-5,9-11H,1-3,6-8H2,(H,18,19)/t9-,10-,11+/m1/s1
InChIKeyNUBDYCURCPFBQQ-MXWKQRLJSA-N
MW354.66 g/mol
LogP3.25
Rot. Bonds1

About N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide

N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide (PubChem CID 25129191) has the molecular formula C14H18Cl3NO3 and a molecular weight of 354.66 g/mol. Its IUPAC name is N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide
PubChem CID25129191
Molecular FormulaC14H18Cl3NO3
Molecular Weight354.66 g/mol
Exact Mass353.04
IUPAC NameN-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide
SMILESO=C(N[C@@H]1C=CC[C@H]2OC3(CCCCC3)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3NO3/c15-14(16,17)12(19)18-9-5-4-6-10-11(9)21-13(20-10)7-2-1-3-8-13/h4-5,9-11H,1-3,6-8H2,(H,18,19)/t9-,10-,11+/m1/s1
InChIKeyNUBDYCURCPFBQQ-MXWKQRLJSA-N
XLogP3.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.66
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,2,2-trichloro-N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide
CID 71814734
2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide
CID 71812939
2,2,2-trichloro-N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]acetamide
CID 71812940
2,2,2-trichloro-N-[(E,1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-2-enyl]acetamide
CID 71812942

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide (CID 25129191) is N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide is O=C(N[C@@H]1C=CC[C@H]2OC3(CCCCC3)O[C@@H]12)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide?
The InChIKey is NUBDYCURCPFBQQ-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H18Cl3NO3/c15-14(16,17)12(19)18-9-5-4-6-10-11(9)21-13(20-10)7-2-1-3-8-13/h4-5,9-11H,1-3,6-8H2,(H,18,19)/t9-,10-,11+/m1/s1.
What are the key properties of N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide?
N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide has a molecular weight of 354.66 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7aR)-spiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 25129191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).