2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid

C15H13F2NO2 — CID 106699660

IUPAC2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccc(F)c2)cc1F
InChIInChI=1S/C15H13F2NO2/c16-12-3-1-2-10(6-12)8-18-9-11-4-5-13(15(19)20)14(17)7-11/h1-7,18H,8-9H2,(H,19,20)
InChIKeyYQDCNHHZMVRDPM-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.95
Rot. Bonds5

About 2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid

2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid (PubChem CID 106699660) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
PubChem CID106699660
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccc(F)c2)cc1F
InChIInChI=1S/C15H13F2NO2/c16-12-3-1-2-10(6-12)8-18-9-11-4-5-13(15(19)20)14(17)7-11/h1-7,18H,8-9H2,(H,19,20)
InChIKeyYQDCNHHZMVRDPM-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 78981347
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
6-[[(3-fluorophenyl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904432
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 113432447
4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106700156
4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
CID 106699642
4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106699777
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid (CID 106699660) is 2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2cccc(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid?
The InChIKey is YQDCNHHZMVRDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c16-12-3-1-2-10(6-12)8-18-9-11-4-5-13(15(19)20)14(17)7-11/h1-7,18H,8-9H2,(H,19,20).
What are the key properties of 2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid?
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid has a molecular weight of 277.27 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 106699660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).