methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate

C12H14F3NO2 — CID 58354005

IUPACmethyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate
SMILESCOC(=O)c1ccc([C@H](N)CCC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-18-11(17)9-4-2-8(3-5-9)10(16)6-7-12(13,14)15/h2-5,10H,6-7,16H2,1H3/t10-/m1/s1
InChIKeyXLTOAMOHYMKQAO-SNVBAGLBSA-N
MW261.24 g/mol
LogP2.82
Rot. Bonds4

About methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate

methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate (PubChem CID 58354005) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate
PubChem CID58354005
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Namemethyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate
SMILESCOC(=O)c1ccc([C@H](N)CCC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-18-11(17)9-4-2-8(3-5-9)10(16)6-7-12(13,14)15/h2-5,10H,6-7,16H2,1H3/t10-/m1/s1
InChIKeyXLTOAMOHYMKQAO-SNVBAGLBSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate (CID 58354005) is methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate is COC(=O)c1ccc([C@H](N)CCC(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate?
The InChIKey is XLTOAMOHYMKQAO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-18-11(17)9-4-2-8(3-5-9)10(16)6-7-12(13,14)15/h2-5,10H,6-7,16H2,1H3/t10-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate?
methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate has a molecular weight of 261.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate is sourced from PubChem (CID 58354005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).