2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate

C16H18F3NO3 — CID 154640823

IUPAC2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate
SMILESCC(C)(C)C#CC(c1ccccc1)N(O)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)10-9-13(12-7-5-4-6-8-12)20(22)14(21)23-11-16(17,18)19/h4-8,13,22H,11H2,1-3H3
InChIKeyIMNFERBSQWBSDS-UHFFFAOYSA-N
MW329.32 g/mol
LogP4.17
Rot. Bonds3

About 2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate

2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate (PubChem CID 154640823) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate
PubChem CID154640823
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate
SMILESCC(C)(C)C#CC(c1ccccc1)N(O)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)10-9-13(12-7-5-4-6-8-12)20(22)14(21)23-11-16(17,18)19/h4-8,13,22H,11H2,1-3H3
InChIKeyIMNFERBSQWBSDS-UHFFFAOYSA-N
XLogP4.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-benzyl-N-(trifluoromethyl)carbamate
CID 162659460
Tert-butyl 3,3-difluoro-2-phenyl-2,6-dihydropyridine-1-carboxylate
CID 102027727
tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate
CID 134832253
tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate
CID 135028684
2-methylpropyl (6R)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164666231
tert-butyl N-methoxy-N-[(1R)-1-phenylprop-2-enyl]carbamate
CID 134944635
Hydroxy-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87543566
ethyl N-[(1R,2R)-2-fluorocyclopropyl]-N-(1-phenylethyl)carbamate
CID 139635156
ethyl N-[(1R,2S)-2-fluorocyclopropyl]-N-(1-phenylethyl)carbamate
CID 139635170
ethyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate
CID 150018585
methyl N-methoxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamate
CID 150641345
ethyl N-methoxy-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 152554906

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate (CID 154640823) is 2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate is CC(C)(C)C#CC(c1ccccc1)N(O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate?
The InChIKey is IMNFERBSQWBSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-15(2,3)10-9-13(12-7-5-4-6-8-12)20(22)14(21)23-11-16(17,18)19/h4-8,13,22H,11H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate?
2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate has a molecular weight of 329.32 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(4,4-dimethyl-1-phenylpent-2-ynyl)-N-hydroxycarbamate is sourced from PubChem (CID 154640823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).