2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate

C16H18Cl3NO2 — CID 102299157

IUPAC2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate
SMILESCCCCC#CC(NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H18Cl3NO2/c1-2-3-4-8-11-14(13-9-6-5-7-10-13)20-15(21)22-12-16(17,18)19/h5-7,9-10,14H,2-4,12H2,1H3,(H,20,21)
InChIKeyOBWDNSWOGVKJQL-UHFFFAOYSA-N
MW362.68 g/mol
LogP5.02
Rot. Bonds5

About 2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate

2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate (PubChem CID 102299157) has the molecular formula C16H18Cl3NO2 and a molecular weight of 362.68 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate
PubChem CID102299157
Molecular FormulaC16H18Cl3NO2
Molecular Weight362.68 g/mol
Exact Mass361.04
IUPAC Name2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate
SMILESCCCCC#CC(NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H18Cl3NO2/c1-2-3-4-8-11-14(13-9-6-5-7-10-13)20-15(21)22-12-16(17,18)19/h5-7,9-10,14H,2-4,12H2,1H3,(H,20,21)
InChIKeyOBWDNSWOGVKJQL-UHFFFAOYSA-N
XLogP5.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.68
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 101490832
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 11545199
methyl [(1S)-1-phenylhept-2-ynyl] carbonate
CID 102499656
N-(1-phenylhept-2-ynyl)benzenesulfonamide
CID 11522715
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548
methyl 1-phenyloct-2-ynyl carbonate
CID 11054408
butyl N-(1-phenylethyl)carbamate
CID 571821
methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
CID 24867750
tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate
CID 11449939
N-diphenylphosphoryl-1-phenylnon-2-yn-1-amine
CID 132581027
2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate
CID 60705858
methyl N-(1,3-diphenylprop-2-ynyl)carbamate
CID 102372923

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate (CID 102299157) is 2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate is CCCCC#CC(NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of 2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate?
The InChIKey is OBWDNSWOGVKJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3NO2/c1-2-3-4-8-11-14(13-9-6-5-7-10-13)20-15(21)22-12-16(17,18)19/h5-7,9-10,14H,2-4,12H2,1H3,(H,20,21).
What are the key properties of 2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate?
2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate has a molecular weight of 362.68 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate is sourced from PubChem (CID 102299157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).