2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide

C16H20Cl3NO3 — CID 11668041

IUPAC2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide
SMILESC=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](CCc1ccccc1)OCOC
InChIInChI=1S/C16H20Cl3NO3/c1-3-13(20-15(21)16(17,18)19)14(23-11-22-2)10-9-12-7-5-4-6-8-12/h3-8,13-14H,1,9-11H2,2H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyDUPOHWABNFNPLO-KGLIPLIRSA-N
MW380.70 g/mol
LogP3.65
Rot. Bonds9

About 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide

2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide (PubChem CID 11668041) has the molecular formula C16H20Cl3NO3 and a molecular weight of 380.70 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide
PubChem CID11668041
Molecular FormulaC16H20Cl3NO3
Molecular Weight380.70 g/mol
Exact Mass379.05
IUPAC Name2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide
SMILESC=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](CCc1ccccc1)OCOC
InChIInChI=1S/C16H20Cl3NO3/c1-3-13(20-15(21)16(17,18)19)14(23-11-22-2)10-9-12-7-5-4-6-8-12/h3-8,13-14H,1,9-11H2,2H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyDUPOHWABNFNPLO-KGLIPLIRSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-N-[(3S,4S)-4-(methoxymethoxy)pent-1-en-3-yl]acetamide
CID 11953349
tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate
CID 14931010
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
N-[(3R,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-1-en-3-yl]-2,2,2-trichloroacetamide
CID 11318238
methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
CID 12034293
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
(1-chloro-3-phenylpropyl) prop-2-enoate
CID 174849887
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
2,2-dimethyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51374320
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate
CID 101412852

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide (CID 11668041) is 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide is C=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](CCc1ccccc1)OCOC.
What is the InChIKey of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide?
The InChIKey is DUPOHWABNFNPLO-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20Cl3NO3/c1-3-13(20-15(21)16(17,18)19)14(23-11-22-2)10-9-12-7-5-4-6-8-12/h3-8,13-14H,1,9-11H2,2H3,(H,20,21)/t13-,14+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide?
2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide has a molecular weight of 380.70 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide is sourced from PubChem (CID 11668041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).