3-amino-5-(trifluoromethyl)benzoic acid;ethane

C10H12F3NO2 — CID 144657223

IUPAC3-amino-5-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2.C2H6/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5;1-2/h1-3H,12H2,(H,13,14);1-2H3
InChIKeyXEPBYPKVTOEPOU-UHFFFAOYSA-N
MW235.20 g/mol
LogP3.01
Rot. Bonds1

About 3-amino-5-(trifluoromethyl)benzoic acid;ethane

3-amino-5-(trifluoromethyl)benzoic acid;ethane (PubChem CID 144657223) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 3-amino-5-(trifluoromethyl)benzoic acid;ethane.

Molecular Properties

Compound Name3-amino-5-(trifluoromethyl)benzoic acid;ethane
PubChem CID144657223
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name3-amino-5-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2.C2H6/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5;1-2/h1-3H,12H2,(H,13,14);1-2H3
InChIKeyXEPBYPKVTOEPOU-UHFFFAOYSA-N
XLogP3.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 53.01
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

3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
3-amino-5-(trifluoromethyl)benzohydrazide
CID 90020746
3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22076624
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
3-amino-5-hydroxybenzoic acid;fluoromethane
CID 143667983
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide
CID 163362848
1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
CID 160510157
2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
CID 122548214

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(trifluoromethyl)benzoic acid;ethane?
The IUPAC name of 3-amino-5-(trifluoromethyl)benzoic acid;ethane (CID 144657223) is 3-amino-5-(trifluoromethyl)benzoic acid;ethane.
What is the SMILES notation for 3-amino-5-(trifluoromethyl)benzoic acid;ethane?
The canonical SMILES for 3-amino-5-(trifluoromethyl)benzoic acid;ethane is CC.Nc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-5-(trifluoromethyl)benzoic acid;ethane?
The InChIKey is XEPBYPKVTOEPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2.C2H6/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5;1-2/h1-3H,12H2,(H,13,14);1-2H3.
What are the key properties of 3-amino-5-(trifluoromethyl)benzoic acid;ethane?
3-amino-5-(trifluoromethyl)benzoic acid;ethane has a molecular weight of 235.20 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(trifluoromethyl)benzoic acid;ethane is sourced from PubChem (CID 144657223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).