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

C10H12ClF2NO2 — CID 154868590

IUPACmethyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(F)(F)CN)cc1.Cl
InChIInChI=1S/C10H11F2NO2.ClH/c1-15-9(14)7-2-4-8(5-3-7)10(11,12)6-13;/h2-5H,6,13H2,1H3;1H
InChIKeyAKRKBJWGBGULMS-UHFFFAOYSA-N
MW251.66 g/mol
LogP1.95
Rot. Bonds3

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

methyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride (PubChem CID 154868590) has the molecular formula C10H12ClF2NO2 and a molecular weight of 251.66 g/mol. Its IUPAC name is methyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride
PubChem CID154868590
Molecular FormulaC10H12ClF2NO2
Molecular Weight251.66 g/mol
Exact Mass251.05
IUPAC Namemethyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(F)(F)CN)cc1.Cl
InChIInChI=1S/C10H11F2NO2.ClH/c1-15-9(14)7-2-4-8(5-3-7)10(11,12)6-13;/h2-5H,6,13H2,1H3;1H
InChIKeyAKRKBJWGBGULMS-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.66
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride?
The IUPAC name of methyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride (CID 154868590) is methyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride is COC(=O)c1ccc(C(F)(F)CN)cc1.Cl.
What is the InChIKey of methyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride?
The InChIKey is AKRKBJWGBGULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2.ClH/c1-15-9(14)7-2-4-8(5-3-7)10(11,12)6-13;/h2-5H,6,13H2,1H3;1H.
What are the key properties of methyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride?
methyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride has a molecular weight of 251.66 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-1,1-difluoroethyl)benzoate;hydrochloride is sourced from PubChem (CID 154868590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).