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

C10H11ClF3NO2 — CID 75481304

IUPACmethyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(N)C(F)(F)F)cc1.Cl
InChIInChI=1S/C10H10F3NO2.ClH/c1-16-9(15)7-4-2-6(3-5-7)8(14)10(11,12)13;/h2-5,8H,14H2,1H3;1H
InChIKeyLDRZDPNCSRXYGJ-UHFFFAOYSA-N
MW269.65 g/mol
LogP2.46
Rot. Bonds2

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

methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride (PubChem CID 75481304) has the molecular formula C10H11ClF3NO2 and a molecular weight of 269.65 g/mol. Its IUPAC name is methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride
PubChem CID75481304
Molecular FormulaC10H11ClF3NO2
Molecular Weight269.65 g/mol
Exact Mass269.04
IUPAC Namemethyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(N)C(F)(F)F)cc1.Cl
InChIInChI=1S/C10H10F3NO2.ClH/c1-16-9(15)7-4-2-6(3-5-7)8(14)10(11,12)13;/h2-5,8H,14H2,1H3;1H
InChIKeyLDRZDPNCSRXYGJ-UHFFFAOYSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-(aminomethyl)benzoate
CID 571728
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
tert-Butyl 4-(aminomethyl)benzoate
CID 14514888
alpha-Amino-4-carboxybenzeneacetic acid
CID 5115
(S)-4Cpg
CID 5311459
Ethyl 4-(aminomethyl)benzoate
CID 436161
Methyl 4-(2,2,2-trifluoroethyl)benzoate
CID 60195683
(R)-4-Carboxyphenylglycine
CID 6604711
Methyl 3-(aminomethyl)benzoate
CID 2794826
Benzyl 4-(aminomethyl)benzoate
CID 11356901
Methyl 3-(aminomethyl)benzoate Hydrochloride
CID 2794825
Methyl 4-(1-aminocyclopropyl)benzoate
CID 45140209

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride?
The IUPAC name of methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride (CID 75481304) is methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride is COC(=O)c1ccc(C(N)C(F)(F)F)cc1.Cl.
What is the InChIKey of methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride?
The InChIKey is LDRZDPNCSRXYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2.ClH/c1-16-9(15)7-4-2-6(3-5-7)8(14)10(11,12)13;/h2-5,8H,14H2,1H3;1H.
What are the key properties of methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride?
methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate;hydrochloride has a molecular weight of 269.65 g/mol, XLogP of 2.46, 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;hydrochloride is sourced from PubChem (CID 75481304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).