(3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate

C5H8F3NO2 — CID 175191591

IUPAC(3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate
SMILESCC(CN)(OC=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-4(2-9,11-3-10)5(6,7)8/h3H,2,9H2,1H3
InChIKeyMJTQGOCIBPXYPE-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.44
Rot. Bonds3

About (3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate

(3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate (PubChem CID 175191591) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is (3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate.

Molecular Properties

Compound Name(3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate
PubChem CID175191591
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name(3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate
SMILESCC(CN)(OC=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-4(2-9,11-3-10)5(6,7)8/h3H,2,9H2,1H3
InChIKeyMJTQGOCIBPXYPE-UHFFFAOYSA-N
XLogP0.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 162773826
3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propan-1-amine
CID 84668780
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate
CID 89451216
2-methyl-2-(trifluoromethyl)propane-1,3-diamine;platinum
CID 88506068
tert-butyl formate;ethane
CID 175326717
2-(3,3-difluorobutoxy)propan-2-yl formate
CID 140677265
ethane;2-fluoro-2-methylpropan-1-amine
CID 166112006
tert-butyl formate;sulfanylidenemethylidenehydrazine
CID 174512249
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate
CID 91133971
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl formate
CID 91152091
tert-butyl formate;1,2-dimethoxyethane
CID 174865662
[2-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl] formate
CID 177282568

Frequently Asked Questions

What is the IUPAC name of (3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate?
The IUPAC name of (3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate (CID 175191591) is (3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate.
What is the SMILES notation for (3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate?
The canonical SMILES for (3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate is CC(CN)(OC=O)C(F)(F)F.
What is the InChIKey of (3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate?
The InChIKey is MJTQGOCIBPXYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-4(2-9,11-3-10)5(6,7)8/h3H,2,9H2,1H3.
What are the key properties of (3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate?
(3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate has a molecular weight of 171.12 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate is sourced from PubChem (CID 175191591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).