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

C18H18FNO2 — CID 122031532

IUPAC4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2(c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C18H18FNO2/c19-16-3-1-2-15(10-16)18(8-9-18)12-20-11-13-4-6-14(7-5-13)17(21)22/h1-7,10,20H,8-9,11-12H2,(H,21,22)
InChIKeyRZBWTLYJVFAMQK-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.35
Rot. Bonds6

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

4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid (PubChem CID 122031532) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
PubChem CID122031532
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2(c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C18H18FNO2/c19-16-3-1-2-15(10-16)18(8-9-18)12-20-11-13-4-6-14(7-5-13)17(21)22/h1-7,10,20H,8-9,11-12H2,(H,21,22)
InChIKeyRZBWTLYJVFAMQK-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122031537
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882
4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid
CID 122033086
4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid
CID 122014637
3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122030975
N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylpropan-2-amine
CID 62595883
1-amino-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119332781
N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pyridine-4-carboxamide
CID 110482056
1-(3-fluorophenyl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]cyclobutane-1-carboxamide
CID 55748767
N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-hydroxy-3-phenylbutanamide
CID 110025489
4-(aminomethyl)-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 82546336
6-amino-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]hexanamide
CID 110482650

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid (CID 122031532) is 4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCC2(c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
The InChIKey is RZBWTLYJVFAMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c19-16-3-1-2-15(10-16)18(8-9-18)12-20-11-13-4-6-14(7-5-13)17(21)22/h1-7,10,20H,8-9,11-12H2,(H,21,22).
What are the key properties of 4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid?
4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 3.35, 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)cyclopropyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).