2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate

C8H11F3N4O2 — CID 113411902

IUPAC2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate
SMILESO=C(NCCCn1ccnn1)OCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)6-17-7(16)12-2-1-4-15-5-3-13-14-15/h3,5H,1-2,4,6H2,(H,12,16)
InChIKeyNRBGMOORJJSTDE-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.96
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate

2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate (PubChem CID 113411902) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate
PubChem CID113411902
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate
SMILESO=C(NCCCn1ccnn1)OCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)6-17-7(16)12-2-1-4-15-5-3-13-14-15/h3,5H,1-2,4,6H2,(H,12,16)
InChIKeyNRBGMOORJJSTDE-UHFFFAOYSA-N
XLogP0.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1,1,1-trifluoro-3-(triazol-1-yl)propan-2-yl]carbamate
CID 164536422
[1,1,1-Trifluoro-3-(triazol-1-yl)propan-2-yl]carbamic acid
CID 174220563
2,2-difluoro-N-[3-(triazol-1-yl)propyl]acetamide
CID 103516020
2,2,2-trifluoroethyl N-[2-(triazol-1-yl)ethyl]carbamate
CID 104096773
N-[2-(triazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 104444497
3-(triazol-1-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
CID 104444880
3-(triazol-1-yl)-N-[2-(trifluoromethoxy)ethyl]propan-1-amine
CID 104445099
3-(triazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 104445113
N-[3-(triazol-1-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 104445490
2,2,2-trifluoro-N-[3-(triazol-1-yl)propyl]acetamide
CID 104449616
2,2,3,3,3-pentafluoro-N-[3-(triazol-1-yl)propyl]propanamide
CID 108095500
Ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate
CID 112743123

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate (CID 113411902) is 2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate is O=C(NCCCn1ccnn1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate?
The InChIKey is NRBGMOORJJSTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c9-8(10,11)6-17-7(16)12-2-1-4-15-5-3-13-14-15/h3,5H,1-2,4,6H2,(H,12,16).
What are the key properties of 2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate?
2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate has a molecular weight of 252.20 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate is sourced from PubChem (CID 113411902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).