ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate

C14H14F3NO3 — CID 71803020

IUPACethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate
SMILESCCOC(=O)NCC#CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO3/c1-2-20-13(19)18-8-3-4-9-21-12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,2,8-9H2,1H3,(H,18,19)
InChIKeyXIOJZXSJUYVKTN-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.83
Rot. Bonds4

About ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate

ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate (PubChem CID 71803020) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate
PubChem CID71803020
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nameethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate
SMILESCCOC(=O)NCC#CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO3/c1-2-20-13(19)18-8-3-4-9-21-12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,2,8-9H2,1H3,(H,18,19)
InChIKeyXIOJZXSJUYVKTN-UHFFFAOYSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.83
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

Metolcarb
CID 14322
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate
CID 11003436
[1-(3-trifluoromethylphenoxy)-2-butyl]-N-benzylcarbamate
CID 54106829
(3-propylphenyl) N-methylcarbamate
CID 21680056
3-Ethylphenyl N-methylcarbamate
CID 77662
1-[3-(trifluoromethyl)phenoxy]propan-2-yl N-benzylcarbamate
CID 10959125
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate
CID 10982144
2-[3-(trifluoromethyl)phenoxy]ethyl N-benzylcarbamate
CID 11782746
3-(Trifluoromethyl)phenyl methylcarbamate
CID 267978
Methyl [2-(2,5-dimethylphenoxy)ethyl]carbamate
CID 2216614
[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate
CID 66593430
[3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate
CID 66593533

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate?
The IUPAC name of ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate (CID 71803020) is ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate.
What is the SMILES notation for ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate?
The canonical SMILES for ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate is CCOC(=O)NCC#CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate?
The InChIKey is XIOJZXSJUYVKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-2-20-13(19)18-8-3-4-9-21-12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,2,8-9H2,1H3,(H,18,19).
What are the key properties of ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate?
ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate has a molecular weight of 301.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]carbamate is sourced from PubChem (CID 71803020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).