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

C19H20FNO2 — CID 122030882

IUPAC3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C19H20FNO2/c20-17-7-5-16(6-8-17)19(9-2-10-19)13-21-12-14-3-1-4-15(11-14)18(22)23/h1,3-8,11,21H,2,9-10,12-13H2,(H,22,23)
InChIKeyBCDRNVPWYAQUHK-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.74
Rot. Bonds6

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

3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid (PubChem CID 122030882) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
PubChem CID122030882
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Name3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C19H20FNO2/c20-17-7-5-16(6-8-17)19(9-2-10-19)13-21-12-14-3-1-4-15(11-14)18(22)23/h1,3-8,11,21H,2,9-10,12-13H2,(H,22,23)
InChIKeyBCDRNVPWYAQUHK-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122030663
3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122030975
3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031530
4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122031532
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-amino-N-[[1-(4-fluorophenyl)cyclobutyl]methyl]benzamide
CID 119761185
3-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182
3-amino-N-[[1-(4-fluorophenyl)cyclobutyl]methyl]benzamide;hydrochloride
CID 119761184
3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122034798
3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031824
3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid
CID 122031056

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid (CID 122030882) is 3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCC2(c3ccc(F)cc3)CCC2)c1.
What is the InChIKey of 3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid?
The InChIKey is BCDRNVPWYAQUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2/c20-17-7-5-16(6-8-17)19(9-2-10-19)13-21-12-14-3-1-4-15(11-14)18(22)23/h1,3-8,11,21H,2,9-10,12-13H2,(H,22,23).
What are the key properties of 3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid?
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid has a molecular weight of 313.37 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).