N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine

C9H16F3NO — CID 106706232

IUPACN,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
SMILESC=CC(C)(CNC)COCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-4-8(2,5-13-3)6-14-7-9(10,11)12/h4,13H,1,5-7H2,2-3H3
InChIKeyGQQDDUSHBDMCIT-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.98
Rot. Bonds6

About N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine

N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine (PubChem CID 106706232) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
PubChem CID106706232
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC NameN,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
SMILESC=CC(C)(CNC)COCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-4-8(2,5-13-3)6-14-7-9(10,11)12/h4,13H,1,5-7H2,2-3H3
InChIKeyGQQDDUSHBDMCIT-UHFFFAOYSA-N
XLogP1.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
CID 106706231
N-ethyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
CID 106706233
2-methyl-N-propyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
CID 106706234
2-methyl-N-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
CID 106706235
N-[2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-enyl]cyclopropanamine
CID 106706236
N-tert-butyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
CID 106706237
2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
CID 106706238
N-(2-methoxyethyl)-2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
CID 113867470
N-[3-(2,2,2-trifluoroethoxy)propyl]but-3-en-1-amine
CID 116034465
[3-(But-3-en-1-yloxy)-2,2-difluoropropyl](propyl)amine
CID 165461958
{2,2-Difluoro-3-[(3-methylbut-3-en-1-yl)oxy]propyl}(methyl)amine
CID 165462396
{3-[(2,2-Dimethylbut-3-en-1-yl)oxy]-2,2-difluoropropyl}(methyl)amine
CID 165462484

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
The IUPAC name of N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine (CID 106706232) is N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine.
What is the SMILES notation for N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
The canonical SMILES for N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine is C=CC(C)(CNC)COCC(F)(F)F.
What is the InChIKey of N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
The InChIKey is GQQDDUSHBDMCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-4-8(2,5-13-3)6-14-7-9(10,11)12/h4,13H,1,5-7H2,2-3H3.
What are the key properties of N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine has a molecular weight of 211.23 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine is sourced from PubChem (CID 106706232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).