methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate

C12H22F3NO2 — CID 87269651

IUPACmethyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate
SMILESCCC(NCCC(C)(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-6-11(9(17)18-5,12(13,14)15)16-8-7-10(2,3)4/h16H,6-8H2,1-5H3
InChIKeyPPZKYZDJPPPQDS-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate

methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate (PubChem CID 87269651) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate
PubChem CID87269651
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Namemethyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate
SMILESCCC(NCCC(C)(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-6-11(9(17)18-5,12(13,14)15)16-8-7-10(2,3)4/h16H,6-8H2,1-5H3
InChIKeyPPZKYZDJPPPQDS-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate
CID 87560965
methane;methyl 2,2-dimethylbutanoate
CID 161256043
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
methyl 2-amino-2-fluorobutanoate;hydrochloride
CID 142778169
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate
CID 130433106
methyl 2,2-difluoro-3-methoxypropanoate
CID 2769543
methyl 2,2,5,5,6,6,9,9,10,10,10-undecafluorodecanoate
CID 87161863
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate
CID 57372807
dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate
CID 102398253

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate (CID 87269651) is methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate is CCC(NCCC(C)(C)C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate?
The InChIKey is PPZKYZDJPPPQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-6-11(9(17)18-5,12(13,14)15)16-8-7-10(2,3)4/h16H,6-8H2,1-5H3.
What are the key properties of methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate?
methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate has a molecular weight of 269.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 87269651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).