methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate

C13H16F3NO2 — CID 113472107

IUPACmethyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(C)CC(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-9(7-13(14,15)16)17-8-10-5-3-4-6-11(10)12(18)19-2/h3-6,9,17H,7-8H2,1-2H3
InChIKeyYMZRXIYVUWREMY-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate

methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate (PubChem CID 113472107) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate
PubChem CID113472107
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Namemethyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(C)CC(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-9(7-13(14,15)16)17-8-10-5-3-4-6-11(10)12(18)19-2/h3-6,9,17H,7-8H2,1-2H3
InChIKeyYMZRXIYVUWREMY-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 43767169
2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid
CID 114130599
methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 115905036
methyl 3-[(4,4,4-trifluorobutan-2-ylamino)methyl]furan-2-carboxylate
CID 113472103
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
methyl 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 43778098
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557
methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate
CID 103922980
methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate
CID 81386969
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate (CID 113472107) is methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate is COC(=O)c1ccccc1CNC(C)CC(F)(F)F.
What is the InChIKey of methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate?
The InChIKey is YMZRXIYVUWREMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9(7-13(14,15)16)17-8-10-5-3-4-6-11(10)12(18)19-2/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate?
methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate has a molecular weight of 275.27 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-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate is sourced from PubChem (CID 113472107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).