methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate

C10H10F3NO2 — CID 63896435

IUPACmethyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate
SMILESCOC(=O)c1ccc(C(N)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO2/c1-16-9(15)7-4-2-6(3-5-7)8(14)10(11,12)13/h2-5,8H,14H2,1H3
InChIKeyBBPNHHDNFRUHRJ-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.04
Rot. Bonds2

About methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate

methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate (PubChem CID 63896435) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate
PubChem CID63896435
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Namemethyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate
SMILESCOC(=O)c1ccc(C(N)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO2/c1-16-9(15)7-4-2-6(3-5-7)8(14)10(11,12)13/h2-5,8H,14H2,1H3
InChIKeyBBPNHHDNFRUHRJ-UHFFFAOYSA-N
XLogP2.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate?
The IUPAC name of methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate (CID 63896435) is methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate.
What is the SMILES notation for methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate?
The canonical SMILES for methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate is COC(=O)c1ccc(C(N)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate?
The InChIKey is BBPNHHDNFRUHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-16-9(15)7-4-2-6(3-5-7)8(14)10(11,12)13/h2-5,8H,14H2,1H3.
What are the key properties of methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate?
methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate has a molecular weight of 233.19 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate is sourced from PubChem (CID 63896435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).