4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid

C10H10F3NO3 — CID 82711773

IUPAC4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNOCC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)6-17-14-5-7-1-3-8(4-2-7)9(15)16/h1-4,14H,5-6H2,(H,15,16)
InChIKeyIYMKAGXJBCJKHS-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.97
Rot. Bonds5

About 4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid

4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid (PubChem CID 82711773) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid
PubChem CID82711773
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNOCC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)6-17-14-5-7-1-3-8(4-2-7)9(15)16/h1-4,14H,5-6H2,(H,15,16)
InChIKeyIYMKAGXJBCJKHS-UHFFFAOYSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82712089
1-(4-cyclopropylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82711741
1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82712799
3-[(2,2,2-trifluoroethoxyamino)methyl]benzamide
CID 82710794
methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
CID 159461011
N-benzyl-2-(2,2,2-trifluoroethoxyamino)acetamide
CID 82721632
4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122007469
1-(6-methyl-3-pyridinyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 104822060
4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid
CID 122030227
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82712652
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid?
The IUPAC name of 4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid (CID 82711773) is 4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid?
The canonical SMILES for 4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid is O=C(O)c1ccc(CNOCC(F)(F)F)cc1.
What is the InChIKey of 4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid?
The InChIKey is IYMKAGXJBCJKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)6-17-14-5-7-1-3-8(4-2-7)9(15)16/h1-4,14H,5-6H2,(H,15,16).
What are the key properties of 4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid?
4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid has a molecular weight of 249.19 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid is sourced from PubChem (CID 82711773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).