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

C12H22F3NO — CID 106706238

IUPAC2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
SMILESC=CC(C)(CNCC(C)C)COCC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-5-11(4,7-16-6-10(2)3)8-17-9-12(13,14)15/h5,10,16H,1,6-9H2,2-4H3
InChIKeyBIAACNWKEODVQU-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.00
Rot. Bonds8

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

2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine (PubChem CID 106706238) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine.

Molecular Properties

Compound Name2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
PubChem CID106706238
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
SMILESC=CC(C)(CNCC(C)C)COCC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-5-11(4,7-16-6-10(2)3)8-17-9-12(13,14)15/h5,10,16H,1,6-9H2,2-4H3
InChIKeyBIAACNWKEODVQU-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.00
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

N,2-dimethyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
CID 106706232
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-(2,2,2-trifluoroethoxy)ethyl]but-3-en-1-amine
CID 113719718
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
{3-[(2,2-Dimethylbut-3-en-1-yl)oxy]-2,2-difluoropropyl}(methyl)amine
CID 165462484
[3-(But-3-en-1-yloxy)-2,2-difluoropropyl](ethyl)amine
CID 165462761

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
The IUPAC name of 2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine (CID 106706238) is 2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine.
What is the SMILES notation for 2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
The canonical SMILES for 2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine is C=CC(C)(CNCC(C)C)COCC(F)(F)F.
What is the InChIKey of 2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
The InChIKey is BIAACNWKEODVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-5-11(4,7-16-6-10(2)3)8-17-9-12(13,14)15/h5,10,16H,1,6-9H2,2-4H3.
What are the key properties of 2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine has a molecular weight of 253.31 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine is sourced from PubChem (CID 106706238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).