2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid

C13H14F3NO4 — CID 117490547

IUPAC2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
SMILESNC(Cc1ccc(C(F)(F)F)c2c1OCCCO2)C(=O)O
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)8-3-2-7(6-9(17)12(18)19)10-11(8)21-5-1-4-20-10/h2-3,9H,1,4-6,17H2,(H,18,19)
InChIKeySNDGLRFIDVNRRQ-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.82
Rot. Bonds3

About 2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid

2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid (PubChem CID 117490547) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
PubChem CID117490547
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
SMILESNC(Cc1ccc(C(F)(F)F)c2c1OCCCO2)C(=O)O
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)8-3-2-7(6-9(17)12(18)19)10-11(8)21-5-1-4-20-10/h2-3,9H,1,4-6,17H2,(H,18,19)
InChIKeySNDGLRFIDVNRRQ-UHFFFAOYSA-N
XLogP1.82
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid 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

2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117489474
2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
CID 117470297
2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
CID 117471799
2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine
CID 117467237
O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine
CID 117443843
2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid
CID 117464647
3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one
CID 117467121
(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 93478155
3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal
CID 117404236
2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117390651
2-amino-3-[2,5-dihydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117416529
2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine
CID 117485440

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid?
The IUPAC name of 2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid (CID 117490547) is 2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid is NC(Cc1ccc(C(F)(F)F)c2c1OCCCO2)C(=O)O.
What is the InChIKey of 2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid?
The InChIKey is SNDGLRFIDVNRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)8-3-2-7(6-9(17)12(18)19)10-11(8)21-5-1-4-20-10/h2-3,9H,1,4-6,17H2,(H,18,19).
What are the key properties of 2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid?
2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid has a molecular weight of 305.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid is sourced from PubChem (CID 117490547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).