4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid

C19H20FNO2 — CID 122033086

IUPAC4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2(Cc3cccc(F)c3)CCC2)cc1
InChIInChI=1S/C19H20FNO2/c20-17-4-1-3-15(11-17)12-19(9-2-10-19)21-13-14-5-7-16(8-6-14)18(22)23/h1,3-8,11,21H,2,9-10,12-13H2,(H,22,23)
InChIKeyZVVOPWLEIZTHSN-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.78
Rot. Bonds6

About 4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid

4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid (PubChem CID 122033086) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is 4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid
PubChem CID122033086
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Name4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2(Cc3cccc(F)c3)CCC2)cc1
InChIInChI=1S/C19H20FNO2/c20-17-4-1-3-15(11-17)12-19(9-2-10-19)21-13-14-5-7-16(8-6-14)18(22)23/h1,3-8,11,21H,2,9-10,12-13H2,(H,22,23)
InChIKeyZVVOPWLEIZTHSN-UHFFFAOYSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122031532
1-[(3-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65194237
1-(4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]cyclobutyl]-1-methylurea
CID 166317834
2-chloro-N-[1-[(3-fluorophenyl)methyl]cyclopropyl]acetamide
CID 166418624
4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
CID 119165629
4-[[2-(3-fluorophenyl)acetyl]amino]benzoic acid
CID 18070264
2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide
CID 138996708
4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid
CID 122036161
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
2-[1-[(3-fluorophenyl)methylcarbamoylamino]cyclopentyl]acetic acid
CID 64701035
4-[3-(3-fluorophenyl)propanoyl]benzoic acid
CID 82123939
2-[1-(benzylamino)cyclobutyl]acetamide
CID 131134694

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid (CID 122033086) is 4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC2(Cc3cccc(F)c3)CCC2)cc1.
What is the InChIKey of 4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid?
The InChIKey is ZVVOPWLEIZTHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2/c20-17-4-1-3-15(11-17)12-19(9-2-10-19)21-13-14-5-7-16(8-6-14)18(22)23/h1,3-8,11,21H,2,9-10,12-13H2,(H,22,23).
What are the key properties of 4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid?
4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid has a molecular weight of 313.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122033086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).