3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid

C16H15ClFNO2 — CID 107119400

IUPAC3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid
SMILESCN(Cc1cccc(Cl)c1)Cc1cccc(C(=O)O)c1F
InChIInChI=1S/C16H15ClFNO2/c1-19(9-11-4-2-6-13(17)8-11)10-12-5-3-7-14(15(12)18)16(20)21/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyPUHUIDXTNCHZHM-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.81
Rot. Bonds5

About 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid

3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid (PubChem CID 107119400) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid
PubChem CID107119400
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid
SMILESCN(Cc1cccc(Cl)c1)Cc1cccc(C(=O)O)c1F
InChIInChI=1S/C16H15ClFNO2/c1-19(9-11-4-2-6-13(17)8-11)10-12-5-3-7-14(15(12)18)16(20)21/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyPUHUIDXTNCHZHM-UHFFFAOYSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 107119523
2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 107119366
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 64764493
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513628
1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818
2-[(3-chlorophenyl)methyl-methylamino]-1-(2,5-difluorophenyl)ethanone
CID 60650523
1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one
CID 79395557
4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 114866855
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 43473283

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid (CID 107119400) is 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid is CN(Cc1cccc(Cl)c1)Cc1cccc(C(=O)O)c1F.
What is the InChIKey of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid?
The InChIKey is PUHUIDXTNCHZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-19(9-11-4-2-6-13(17)8-11)10-12-5-3-7-14(15(12)18)16(20)21/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid?
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid has a molecular weight of 307.75 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107119400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).