methyl 4-amino-3-(trifluoromethyl)hexanoate

C8H14F3NO2 — CID 66097514

IUPACmethyl 4-amino-3-(trifluoromethyl)hexanoate
SMILESCCC(N)C(CC(=O)OC)C(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-3-6(12)5(8(9,10)11)4-7(13)14-2/h5-6H,3-4,12H2,1-2H3
InChIKeyXHABVJPAFQCOEG-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.47
Rot. Bonds4

About methyl 4-amino-3-(trifluoromethyl)hexanoate

methyl 4-amino-3-(trifluoromethyl)hexanoate (PubChem CID 66097514) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is methyl 4-amino-3-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(trifluoromethyl)hexanoate
PubChem CID66097514
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Namemethyl 4-amino-3-(trifluoromethyl)hexanoate
SMILESCCC(N)C(CC(=O)OC)C(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-3-6(12)5(8(9,10)11)4-7(13)14-2/h5-6H,3-4,12H2,1-2H3
InChIKeyXHABVJPAFQCOEG-UHFFFAOYSA-N
XLogP1.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-amino-3-(trifluoromethyl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-methyl-3-(trifluoromethyl)pentanoate
CID 59459020
methyl (3R)-3-amino-4-ethylhexanoate
CID 104941142
4-amino-3-(trifluoromethyl)hexan-1-ol
CID 66092414
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
methyl (3R)-3-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 131853056
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
methyl 4-amino-3-ethyl-4-methylpentanoate
CID 66099233
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-(aminomethyl)pentanoate
CID 66099134

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(trifluoromethyl)hexanoate?
The IUPAC name of methyl 4-amino-3-(trifluoromethyl)hexanoate (CID 66097514) is methyl 4-amino-3-(trifluoromethyl)hexanoate.
What is the SMILES notation for methyl 4-amino-3-(trifluoromethyl)hexanoate?
The canonical SMILES for methyl 4-amino-3-(trifluoromethyl)hexanoate is CCC(N)C(CC(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 4-amino-3-(trifluoromethyl)hexanoate?
The InChIKey is XHABVJPAFQCOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-3-6(12)5(8(9,10)11)4-7(13)14-2/h5-6H,3-4,12H2,1-2H3.
What are the key properties of methyl 4-amino-3-(trifluoromethyl)hexanoate?
methyl 4-amino-3-(trifluoromethyl)hexanoate has a molecular weight of 213.20 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(trifluoromethyl)hexanoate is sourced from PubChem (CID 66097514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).