4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid

C14H18FNO2 — CID 122034405

IUPAC4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCC2(F)CCC2)cc1
InChIInChI=1S/C14H18FNO2/c15-14(6-1-7-14)8-9-16-10-11-2-4-12(5-3-11)13(17)18/h2-5,16H,1,6-10H2,(H,17,18)
InChIKeyJHJYFYCLZIFHEK-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.76
Rot. Bonds6

About 4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid

4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid (PubChem CID 122034405) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid
PubChem CID122034405
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCC2(F)CCC2)cc1
InChIInChI=1S/C14H18FNO2/c15-14(6-1-7-14)8-9-16-10-11-2-4-12(5-3-11)13(17)18/h2-5,16H,1,6-10H2,(H,17,18)
InChIKeyJHJYFYCLZIFHEK-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.76
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

4-[(1-fluorocyclobutyl)methyl]benzoic acid
CID 84722629
4-[(1-fluorocyclooctyl)methyl]benzoic acid
CID 144590205
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
4-[(2-phosphonoethylamino)methyl]benzoic acid
CID 154020772
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187458
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid
CID 83109931
4-[(2-cyclopentyloxyethylamino)methyl]benzoic acid
CID 63826606
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]methyl]benzoic acid
CID 122032841
4-[[[4-(cyclopropylamino)-4-oxobutyl]amino]methyl]benzoic acid
CID 79394418

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid (CID 122034405) is 4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCC2(F)CCC2)cc1.
What is the InChIKey of 4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid?
The InChIKey is JHJYFYCLZIFHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c15-14(6-1-7-14)8-9-16-10-11-2-4-12(5-3-11)13(17)18/h2-5,16H,1,6-10H2,(H,17,18).
What are the key properties of 4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid?
4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid has a molecular weight of 251.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122034405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).