2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid

C11H11F4NO2 — CID 106700026

IUPAC2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCC(F)(F)F)cc1F
InChIInChI=1S/C11H11F4NO2/c12-9-5-7(1-2-8(9)10(17)18)6-16-4-3-11(13,14)15/h1-2,5,16H,3-4,6H2,(H,17,18)
InChIKeyLBISXMFRAQRNIQ-UHFFFAOYSA-N
MW265.21 g/mol
LogP2.57
Rot. Bonds5

About 2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid

2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid (PubChem CID 106700026) has the molecular formula C11H11F4NO2 and a molecular weight of 265.21 g/mol. Its IUPAC name is 2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
PubChem CID106700026
Molecular FormulaC11H11F4NO2
Molecular Weight265.21 g/mol
Exact Mass265.07
IUPAC Name2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCC(F)(F)F)cc1F
InChIInChI=1S/C11H11F4NO2/c12-9-5-7(1-2-8(9)10(17)18)6-16-4-3-11(13,14)15/h1-2,5,16H,3-4,6H2,(H,17,18)
InChIKeyLBISXMFRAQRNIQ-UHFFFAOYSA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187851
4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid
CID 106699446
4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106700156
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63226166
4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
CID 63226391
4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106699777
4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
CID 106699780
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid
CID 106700205
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700
2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid
CID 106700408

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid (CID 106700026) is 2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCCC(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid?
The InChIKey is LBISXMFRAQRNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO2/c12-9-5-7(1-2-8(9)10(17)18)6-16-4-3-11(13,14)15/h1-2,5,16H,3-4,6H2,(H,17,18).
What are the key properties of 2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid?
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid has a molecular weight of 265.21 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid is sourced from PubChem (CID 106700026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).