2-amino-6-(trifluoromethyl)benzoic acid;trihydrate

C8H12F3NO5 — CID 44784805

IUPAC2-amino-6-(trifluoromethyl)benzoic acid;trihydrate
SMILESNc1cccc(C(F)(F)F)c1C(=O)O.O.O.O
InChIInChI=1S/C8H6F3NO2.3H2O/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14;;;/h1-3H,12H2,(H,13,14);3*1H2
InChIKeyQAVGYOHTBFZWFP-UHFFFAOYSA-N
MW259.18 g/mol
LogP-0.49
Rot. Bonds1

About 2-amino-6-(trifluoromethyl)benzoic acid;trihydrate

2-amino-6-(trifluoromethyl)benzoic acid;trihydrate (PubChem CID 44784805) has the molecular formula C8H12F3NO5 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-amino-6-(trifluoromethyl)benzoic acid;trihydrate.

Molecular Properties

Compound Name2-amino-6-(trifluoromethyl)benzoic acid;trihydrate
PubChem CID44784805
Molecular FormulaC8H12F3NO5
Molecular Weight259.18 g/mol
Exact Mass259.07
IUPAC Name2-amino-6-(trifluoromethyl)benzoic acid;trihydrate
SMILESNc1cccc(C(F)(F)F)c1C(=O)O.O.O.O
InChIInChI=1S/C8H6F3NO2.3H2O/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14;;;/h1-3H,12H2,(H,13,14);3*1H2
InChIKeyQAVGYOHTBFZWFP-UHFFFAOYSA-N
XLogP-0.49
TPSA157.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid
CID 159936045
2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155
2-amino-6-(trifluoromethyl)phenol
CID 22272746
2,6-bis(trifluoromethyl)benzoate
CID 6927052
2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid
CID 168512268
2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid
CID 46316119
2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid
CID 164827507
2-amino-6-bromobenzoic acid
CID 10560649
2,6-bis(trifluoromethyl)benzoate;copper(1+)
CID 118193497
2-amino-6-iodobenzoic acid
CID 12761007
2-amino-6-[(E)-2-(3-amino-2-carboxyphenyl)ethenyl]benzoic acid
CID 67351270
2-amino-6-(trifluoromethyl)benzenesulfonic acid
CID 23216666

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(trifluoromethyl)benzoic acid;trihydrate?
The IUPAC name of 2-amino-6-(trifluoromethyl)benzoic acid;trihydrate (CID 44784805) is 2-amino-6-(trifluoromethyl)benzoic acid;trihydrate.
What is the SMILES notation for 2-amino-6-(trifluoromethyl)benzoic acid;trihydrate?
The canonical SMILES for 2-amino-6-(trifluoromethyl)benzoic acid;trihydrate is Nc1cccc(C(F)(F)F)c1C(=O)O.O.O.O.
What is the InChIKey of 2-amino-6-(trifluoromethyl)benzoic acid;trihydrate?
The InChIKey is QAVGYOHTBFZWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2.3H2O/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14;;;/h1-3H,12H2,(H,13,14);3*1H2.
What are the key properties of 2-amino-6-(trifluoromethyl)benzoic acid;trihydrate?
2-amino-6-(trifluoromethyl)benzoic acid;trihydrate has a molecular weight of 259.18 g/mol, XLogP of -0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(trifluoromethyl)benzoic acid;trihydrate is sourced from PubChem (CID 44784805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).