2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid

C11H11F4NO2 — CID 146583768

IUPAC2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid
SMILESCCC(Nc1ccc(C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C11H11F4NO2/c1-2-9(11(13,14)15)16-6-3-4-7(10(17)18)8(12)5-6/h3-5,9,16H,2H2,1H3,(H,17,18)
InChIKeyOFTHCLNHMVFTGI-UHFFFAOYSA-N
MW265.21 g/mol
LogP3.28
Rot. Bonds4

About 2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid

2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid (PubChem CID 146583768) has the molecular formula C11H11F4NO2 and a molecular weight of 265.21 g/mol. Its IUPAC name is 2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid
PubChem CID146583768
Molecular FormulaC11H11F4NO2
Molecular Weight265.21 g/mol
Exact Mass265.07
IUPAC Name2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid
SMILESCCC(Nc1ccc(C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C11H11F4NO2/c1-2-9(11(13,14)15)16-6-3-4-7(10(17)18)8(12)5-6/h3-5,9,16H,2H2,1H3,(H,17,18)
InChIKeyOFTHCLNHMVFTGI-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-fluoro-4-(hydroxyamino)benzoic acid
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2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114150322
2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid
CID 58727995
2-fluoro-4-(hexylamino)benzoic acid
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CID 107796239

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid (CID 146583768) is 2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid is CCC(Nc1ccc(C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid?
The InChIKey is OFTHCLNHMVFTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO2/c1-2-9(11(13,14)15)16-6-3-4-7(10(17)18)8(12)5-6/h3-5,9,16H,2H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid?
2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid has a molecular weight of 265.21 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid is sourced from PubChem (CID 146583768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).