3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid

C12H14F3NO3 — CID 63828854

IUPAC3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-8-6-9(11(17)18)2-3-10(8)16-4-5-19-7-12(13,14)15/h2-3,6,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyGZGYUAUFQKOCSU-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.68
Rot. Bonds6

About 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid

3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid (PubChem CID 63828854) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
PubChem CID63828854
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-8-6-9(11(17)18)2-3-10(8)16-4-5-19-7-12(13,14)15/h2-3,6,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyGZGYUAUFQKOCSU-UHFFFAOYSA-N
XLogP2.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid
CID 114098189
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid
CID 61490697
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
2,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962118
ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 82777038
6-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carboxylic acid
CID 81244294
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028
5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-2-carboxylic acid
CID 115490932

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid?
The IUPAC name of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid (CID 63828854) is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid?
The canonical SMILES for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid is Cc1cc(C(=O)O)ccc1NCCOCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid?
The InChIKey is GZGYUAUFQKOCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-8-6-9(11(17)18)2-3-10(8)16-4-5-19-7-12(13,14)15/h2-3,6,16H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid?
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid is sourced from PubChem (CID 63828854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).