[4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate

C12H14F3NO2 — CID 174480491

IUPAC[4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate
SMILESCCC(N)C(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-2-10(16)11(17)18-7-8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,2,7,16H2,1H3
InChIKeyYHCBBUJKNDACMG-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.49
Rot. Bonds4

About [4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate

[4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate (PubChem CID 174480491) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate
PubChem CID174480491
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate
SMILESCCC(N)C(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-2-10(16)11(17)18-7-8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,2,7,16H2,1H3
InChIKeyYHCBBUJKNDACMG-UHFFFAOYSA-N
XLogP2.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
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CID 79024381
2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 43711976
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
2-[[4-(trifluoromethyl)phenyl]methoxy]butan-1-ol
CID 142936430
[4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate
CID 68882567
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
(2S,3S)-2-amino-N,3-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 61259824
[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate
CID 86235887
4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 116614647
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate (CID 174480491) is [4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate is CCC(N)C(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate?
The InChIKey is YHCBBUJKNDACMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-10(16)11(17)18-7-8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,2,7,16H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate?
[4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate has a molecular weight of 261.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate is sourced from PubChem (CID 174480491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).