2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

C14H15F6NO3 — CID 4152444

IUPAC2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)OCCOc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F6NO3/c1-2-12(13(15,16)17,14(18,19)20)21-11(22)24-9-8-23-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,21,22)
InChIKeyAVFLTKFJWKCRHA-UHFFFAOYSA-N
MW359.27 g/mol
LogP4.07
Rot. Bonds6

About 2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (PubChem CID 4152444) has the molecular formula C14H15F6NO3 and a molecular weight of 359.27 g/mol. Its IUPAC name is 2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Name2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
PubChem CID4152444
Molecular FormulaC14H15F6NO3
Molecular Weight359.27 g/mol
Exact Mass359.10
IUPAC Name2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)OCCOc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F6NO3/c1-2-12(13(15,16)17,14(18,19)20)21-11(22)24-9-8-23-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,21,22)
InChIKeyAVFLTKFJWKCRHA-UHFFFAOYSA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate
CID 2729320
Phenyl tert-butylcarbamate
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CID 4157488
2-Phenoxyethyl (1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 4203999
2-phenoxyethyl N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 4528160
N-(1,2,2,2-tetrafluoro-1-phenoxyethyl)acetamide
CID 57314645
(E)-tert-butyl 3-fluoro-4-phenoxybut-2-enylcarbamate
CID 59588981
(E)-tert-butyl 4-(3,4-difluorophenoxy)-3-fluorobut-2-enylcarbamate
CID 59588982
[2-(3,5-Difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid
CID 66980582
tert-butyl N-[(Z)-3-fluoro-4-phenoxybut-2-enyl]carbamate
CID 68441952
tert-butyl N-(3-fluoro-4-phenoxybut-2-enyl)carbamate
CID 68441953
tert-butyl N-[(Z)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate
CID 68483481

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The IUPAC name of 2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (CID 4152444) is 2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.
What is the SMILES notation for 2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The canonical SMILES for 2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is CCC(NC(=O)OCCOc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The InChIKey is AVFLTKFJWKCRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6NO3/c1-2-12(13(15,16)17,14(18,19)20)21-11(22)24-9-8-23-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,21,22).
What are the key properties of 2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate has a molecular weight of 359.27 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is sourced from PubChem (CID 4152444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).