tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate

C15H20F3NO2 — CID 44890957

IUPACtert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(CN)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2/c1-14(2,3)21-13(20)11(9-19)8-10-4-6-12(7-5-10)15(16,17)18/h4-7,11H,8-9,19H2,1-3H3
InChIKeyIIMCXALOJHOOLR-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate

tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 44890957) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID44890957
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Nametert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(CN)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2/c1-14(2,3)21-13(20)11(9-19)8-10-4-6-12(7-5-10)15(16,17)18/h4-7,11H,8-9,19H2,1-3H3
InChIKeyIIMCXALOJHOOLR-UHFFFAOYSA-N
XLogP3.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
CID 43148220
tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 103522391
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
CID 144685183
2-(aminomethyl)-3-(4-tert-butylphenyl)-N,N-dimethylpropanamide
CID 55034895
2-(aminomethyl)-3-(4-tert-butylphenyl)-N-methylpropanamide
CID 62095937
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate (CID 44890957) is tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate is CC(C)(C)OC(=O)C(CN)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is IIMCXALOJHOOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-14(2,3)21-13(20)11(9-19)8-10-4-6-12(7-5-10)15(16,17)18/h4-7,11H,8-9,19H2,1-3H3.
What are the key properties of tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate?
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 303.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 44890957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).