3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate

C13H16F3NO4 — CID 81395083

IUPAC3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCCCOCC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c1-19-10-5-2-4-9(17)11(10)12(18)21-7-3-6-20-8-13(14,15)16/h2,4-5H,3,6-8,17H2,1H3
InChIKeySAGRVGCEEPBHGS-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.40
Rot. Bonds7

About 3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate

3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate (PubChem CID 81395083) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate
PubChem CID81395083
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCCCOCC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c1-19-10-5-2-4-9(17)11(10)12(18)21-7-3-6-20-8-13(14,15)16/h2,4-5H,3,6-8,17H2,1H3
InChIKeySAGRVGCEEPBHGS-UHFFFAOYSA-N
XLogP2.40
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate
CID 81396529
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
2-hydroxyethyl 2-amino-6-methoxybenzoate
CID 81413891
2-ethoxyethyl 2-amino-6-methoxybenzoate
CID 81414860
3-(2-amino-6-methoxybenzoyl)oxypropanoic acid
CID 81414041
methyl 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
(2-amino-2-oxoethyl) 2-amino-6-methoxybenzoate
CID 81414867
2-amino-N-cyclopropyl-6-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 81420517
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
methyl 2-amino-6-(3-methoxypropoxy)benzoate
CID 107341764
2-thiophen-2-ylethyl 2-amino-6-methoxybenzoate
CID 81413803
2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid
CID 80740396

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate (CID 81395083) is 3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate is COc1cccc(N)c1C(=O)OCCCOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate?
The InChIKey is SAGRVGCEEPBHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-19-10-5-2-4-9(17)11(10)12(18)21-7-3-6-20-8-13(14,15)16/h2,4-5H,3,6-8,17H2,1H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate?
3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate has a molecular weight of 307.27 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate is sourced from PubChem (CID 81395083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).