2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H11ClF3NO4 — CID 79262963

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)c2c(c1)OCO2)CC(F)(F)F
InChIInChI=1S/C12H11ClF3NO4/c13-8-1-7(2-9-11(8)21-6-20-9)3-17(4-10(18)19)5-12(14,15)16/h1-2H,3-6H2,(H,18,19)
InChIKeyBPLNMWMLVAPDOV-UHFFFAOYSA-N
MW325.67 g/mol
LogP2.52
Rot. Bonds5

About 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262963) has the molecular formula C12H11ClF3NO4 and a molecular weight of 325.67 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262963
Molecular FormulaC12H11ClF3NO4
Molecular Weight325.67 g/mol
Exact Mass325.03
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)c2c(c1)OCO2)CC(F)(F)F
InChIInChI=1S/C12H11ClF3NO4/c13-8-1-7(2-9-11(8)21-6-20-9)3-17(4-10(18)19)5-12(14,15)16/h1-2H,3-6H2,(H,18,19)
InChIKeyBPLNMWMLVAPDOV-UHFFFAOYSA-N
XLogP2.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
CID 54945077
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
CID 167858709
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656778
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol
CID 115640800
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
CID 104875465
2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113365882
2-[(4-hydroxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266500
2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64616505
2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide
CID 87018043
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
CID 62027762

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262963) is 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(Cc1cc(Cl)c2c(c1)OCO2)CC(F)(F)F.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BPLNMWMLVAPDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO4/c13-8-1-7(2-9-11(8)21-6-20-9)3-17(4-10(18)19)5-12(14,15)16/h1-2H,3-6H2,(H,18,19).
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 325.67 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).