methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate

C12H14F3NO3 — CID 103920556

IUPACmethyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO3/c1-19-11(18)9-4-2-8(3-5-9)6-16-7-10(17)12(13,14)15/h2-5,10,16-17H,6-7H2,1H3
InChIKeyDRSNQZKJLFTILU-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.49
Rot. Bonds5

About methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate

methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate (PubChem CID 103920556) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate
PubChem CID103920556
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO3/c1-19-11(18)9-4-2-8(3-5-9)6-16-7-10(17)12(13,14)15/h2-5,10,16-17H,6-7H2,1H3
InChIKeyDRSNQZKJLFTILU-UHFFFAOYSA-N
XLogP1.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(benzylamino)-1,1,1-trifluoropropan-2-ol
CID 1477381
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
methyl 4-[[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 110887723
methyl 4-[(2-cyclopropylpropylamino)methyl]benzoate
CID 115905006
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 4-[[(1-methylcyclopropyl)methylamino]methyl]benzoate
CID 103923526
methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate
CID 69109044
methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride
CID 170912293
methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate
CID 119137995
4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid
CID 122019652
methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate
CID 138489249

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate (CID 103920556) is methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate is COC(=O)c1ccc(CNCC(O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate?
The InChIKey is DRSNQZKJLFTILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-19-11(18)9-4-2-8(3-5-9)6-16-7-10(17)12(13,14)15/h2-5,10,16-17H,6-7H2,1H3.
What are the key properties of methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate?
methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate has a molecular weight of 277.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate is sourced from PubChem (CID 103920556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).