2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide

C9H12Cl3NO — CID 101149803

IUPAC2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide
SMILESC[C@@]1(CNC(=O)C(Cl)(Cl)Cl)C=CCC1
InChIInChI=1S/C9H12Cl3NO/c1-8(4-2-3-5-8)6-13-7(14)9(10,11)12/h2,4H,3,5-6H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyHHJVZJDNZULXDH-MRVPVSSYSA-N
MW256.56 g/mol
LogP2.83
Rot. Bonds2

About 2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide

2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide (PubChem CID 101149803) has the molecular formula C9H12Cl3NO and a molecular weight of 256.56 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide
PubChem CID101149803
Molecular FormulaC9H12Cl3NO
Molecular Weight256.56 g/mol
Exact Mass255.00
IUPAC Name2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide
SMILESC[C@@]1(CNC(=O)C(Cl)(Cl)Cl)C=CCC1
InChIInChI=1S/C9H12Cl3NO/c1-8(4-2-3-5-8)6-13-7(14)9(10,11)12/h2,4H,3,5-6H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyHHJVZJDNZULXDH-MRVPVSSYSA-N
XLogP2.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.56
LogP ≤ 52.83
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

2,2,2-trichloro-N-[[(2R,3R,4R)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl]acetamide
CID 11231660
2,2,2-trichloro-N-[[1,3,3-trimethyl-5-[(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]acetamide
CID 3710532
2,2-difluoro-N-[(1-methylcyclopropyl)methyl]propanamide
CID 131065134
1-methylcyclopent-2-ene-1-carboxylate
CID 23127641
2-chloro-2,2-difluoro-N-[(3-methyloxetan-3-yl)methyl]acetamide
CID 131154136
butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane
CID 158843817
2-hydroxy-2-methyl-N-[(1-methylcyclobutyl)methyl]propanamide
CID 106509809
1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid
CID 90472881
1-(1-acetylcyclopent-2-en-1-yl)ethanone
CID 45085922
N-[(1-ethylcyclopentyl)methyl]-2,2,2-trifluoroacetamide
CID 103766554
2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane
CID 162420462
S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
CID 101224631

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide (CID 101149803) is 2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide is C[C@@]1(CNC(=O)C(Cl)(Cl)Cl)C=CCC1.
What is the InChIKey of 2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide?
The InChIKey is HHJVZJDNZULXDH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12Cl3NO/c1-8(4-2-3-5-8)6-13-7(14)9(10,11)12/h2,4H,3,5-6H2,1H3,(H,13,14)/t8-/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide?
2,2,2-trichloro-N-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide has a molecular weight of 256.56 g/mol, XLogP of 2.83, 2 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-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]acetamide is sourced from PubChem (CID 101149803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).