ethyl N-(4,4,4-trifluorobutyl)carbamate

C7H12F3NO2 — CID 79039127

IUPACethyl N-(4,4,4-trifluorobutyl)carbamate
SMILESCCOC(=O)NCCCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-2-13-6(12)11-5-3-4-7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyYSWNDUAUCOZXST-UHFFFAOYSA-N
MW199.17 g/mol
LogP2.08
Rot. Bonds4

About ethyl N-(4,4,4-trifluorobutyl)carbamate

ethyl N-(4,4,4-trifluorobutyl)carbamate (PubChem CID 79039127) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is ethyl N-(4,4,4-trifluorobutyl)carbamate.

Molecular Properties

Compound Nameethyl N-(4,4,4-trifluorobutyl)carbamate
PubChem CID79039127
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Nameethyl N-(4,4,4-trifluorobutyl)carbamate
SMILESCCOC(=O)NCCCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-2-13-6(12)11-5-3-4-7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyYSWNDUAUCOZXST-UHFFFAOYSA-N
XLogP2.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(4,4,5,5-tetramethylhexyl)carbamate
CID 59093404
ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate
CID 87121782
ethyl 2-(4,4,4-trifluorobutylamino)acetate
CID 115513560
ethyl 2-(4,4,4-trifluorobutylamino)propanoate
CID 79040997
ethyl N-propylcarbamate
CID 12199
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
1-butyl-3-(4,4,4-trifluorobutyl)urea
CID 115663087
3-(ethoxycarbonylamino)propyl ethyl carbonate
CID 91713462
ethyl N-(6-bromohexyl)carbamate
CID 87279639
ethyl N-(4,4-dihydroxybutyl)carbamate
CID 87555159
ethyl N-[2-(butylcarbamoylamino)ethyl]carbamate
CID 108888216

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4,4,4-trifluorobutyl)carbamate?
The IUPAC name of ethyl N-(4,4,4-trifluorobutyl)carbamate (CID 79039127) is ethyl N-(4,4,4-trifluorobutyl)carbamate.
What is the SMILES notation for ethyl N-(4,4,4-trifluorobutyl)carbamate?
The canonical SMILES for ethyl N-(4,4,4-trifluorobutyl)carbamate is CCOC(=O)NCCCC(F)(F)F.
What is the InChIKey of ethyl N-(4,4,4-trifluorobutyl)carbamate?
The InChIKey is YSWNDUAUCOZXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-2-13-6(12)11-5-3-4-7(8,9)10/h2-5H2,1H3,(H,11,12).
What are the key properties of ethyl N-(4,4,4-trifluorobutyl)carbamate?
ethyl N-(4,4,4-trifluorobutyl)carbamate has a molecular weight of 199.17 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4,4,4-trifluorobutyl)carbamate is sourced from PubChem (CID 79039127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).