[3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate

C17H12F3NO3 — CID 175039953

IUPAC[3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate
SMILESNC(=O)OC(C#Cc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12F3NO3/c18-17(19,20)24-14-9-7-13(8-10-14)15(23-16(21)22)11-6-12-4-2-1-3-5-12/h1-5,7-10,15H,(H2,21,22)
InChIKeyYQUHCOQGOFTKMJ-UHFFFAOYSA-N
MW335.28 g/mol
LogP3.77
Rot. Bonds3

About [3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate

[3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate (PubChem CID 175039953) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is [3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate.

Molecular Properties

Compound Name[3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate
PubChem CID175039953
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name[3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate
SMILESNC(=O)OC(C#Cc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12F3NO3/c18-17(19,20)24-14-9-7-13(8-10-14)15(23-16(21)22)11-6-12-4-2-1-3-5-12/h1-5,7-10,15H,(H2,21,22)
InChIKeyYQUHCOQGOFTKMJ-UHFFFAOYSA-N
XLogP3.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
CID 175039383
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
(R)-phenyl-[4-(trifluoromethoxy)phenyl]methanol
CID 95251088
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride
CID 171246757
ethyl 4-carbamoyloxy-4-phenylbut-2-ynoate
CID 13343300
(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
CID 4159962
2-amino-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 62718138
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
trifluoromethoxybenzene
CID 157402708
2,2-difluoro-2-phenoxyacetamide
CID 66930473
(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171670
[[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate
CID 2822195

Frequently Asked Questions

What is the IUPAC name of [3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate?
The IUPAC name of [3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate (CID 175039953) is [3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate.
What is the SMILES notation for [3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate?
The canonical SMILES for [3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate is NC(=O)OC(C#Cc1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate?
The InChIKey is YQUHCOQGOFTKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c18-17(19,20)24-14-9-7-13(8-10-14)15(23-16(21)22)11-6-12-4-2-1-3-5-12/h1-5,7-10,15H,(H2,21,22).
What are the key properties of [3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate?
[3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate has a molecular weight of 335.28 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate is sourced from PubChem (CID 175039953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).