3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid

C15H12ClF2NO2 — CID 106468572

IUPAC3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C15H12ClF2NO2/c16-12-5-9(1-3-14(12)18)7-19-8-11-6-10(15(20)21)2-4-13(11)17/h1-6,19H,7-8H2,(H,20,21)
InChIKeyFUDZIKRIBHWSHD-UHFFFAOYSA-N
MW311.72 g/mol
LogP3.61
Rot. Bonds5

About 3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid

3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid (PubChem CID 106468572) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is 3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid
PubChem CID106468572
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Name3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C15H12ClF2NO2/c16-12-5-9(1-3-14(12)18)7-19-8-11-6-10(15(20)21)2-4-13(11)17/h1-6,19H,7-8H2,(H,20,21)
InChIKeyFUDZIKRIBHWSHD-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzamide
CID 62537793
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
3-chloro-4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzamide
CID 102664463
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-[(3-chloro-4-fluorophenyl)methyl]benzoic acid
CID 116927199
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid
CID 62532100
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid
CID 106419858
1-(3-chloro-4-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 60615965

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid (CID 106468572) is 3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CNCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid?
The InChIKey is FUDZIKRIBHWSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c16-12-5-9(1-3-14(12)18)7-19-8-11-6-10(15(20)21)2-4-13(11)17/h1-6,19H,7-8H2,(H,20,21).
What are the key properties of 3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid?
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid has a molecular weight of 311.72 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 106468572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).