3-[amino-(2,5-difluorophenyl)methyl]benzoic acid

C14H11F2NO2 — CID 116938710

IUPAC3-[amino-(2,5-difluorophenyl)methyl]benzoic acid
SMILESNC(c1cccc(C(=O)O)c1)c1cc(F)ccc1F
InChIInChI=1S/C14H11F2NO2/c15-10-4-5-12(16)11(7-10)13(17)8-2-1-3-9(6-8)14(18)19/h1-7,13H,17H2,(H,18,19)
InChIKeyPASREAYKERZFNL-UHFFFAOYSA-N
MW263.24 g/mol
LogP2.71
Rot. Bonds3

About 3-[amino-(2,5-difluorophenyl)methyl]benzoic acid

3-[amino-(2,5-difluorophenyl)methyl]benzoic acid (PubChem CID 116938710) has the molecular formula C14H11F2NO2 and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-[amino-(2,5-difluorophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[amino-(2,5-difluorophenyl)methyl]benzoic acid
PubChem CID116938710
Molecular FormulaC14H11F2NO2
Molecular Weight263.24 g/mol
Exact Mass263.08
IUPAC Name3-[amino-(2,5-difluorophenyl)methyl]benzoic acid
SMILESNC(c1cccc(C(=O)O)c1)c1cc(F)ccc1F
InChIInChI=1S/C14H11F2NO2/c15-10-4-5-12(16)11(7-10)13(17)8-2-1-3-9(6-8)14(18)19/h1-7,13H,17H2,(H,18,19)
InChIKeyPASREAYKERZFNL-UHFFFAOYSA-N
XLogP2.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[amino-(3-fluorophenyl)methyl]benzoic acid
CID 116938725
3-[amino-(3,4-difluorophenyl)methyl]benzoic acid
CID 116938711
[3-(aminomethyl)phenyl]-(2,5-difluorophenyl)methanamine
CID 116936966
(2,5-difluorophenyl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 63672562
(3-chlorophenyl)-(2,4-difluorophenyl)methanamine
CID 43197760
3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid
CID 116938715
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
(2,6-dichlorophenyl)-(2,5-difluorophenyl)methanamine
CID 43197833
diphenylmethanamine;3-hydroxybenzoic acid
CID 3075100
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(2,5-difluorophenyl)methyl]benzoic acid?
The IUPAC name of 3-[amino-(2,5-difluorophenyl)methyl]benzoic acid (CID 116938710) is 3-[amino-(2,5-difluorophenyl)methyl]benzoic acid.
What is the SMILES notation for 3-[amino-(2,5-difluorophenyl)methyl]benzoic acid?
The canonical SMILES for 3-[amino-(2,5-difluorophenyl)methyl]benzoic acid is NC(c1cccc(C(=O)O)c1)c1cc(F)ccc1F.
What is the InChIKey of 3-[amino-(2,5-difluorophenyl)methyl]benzoic acid?
The InChIKey is PASREAYKERZFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2/c15-10-4-5-12(16)11(7-10)13(17)8-2-1-3-9(6-8)14(18)19/h1-7,13H,17H2,(H,18,19).
What are the key properties of 3-[amino-(2,5-difluorophenyl)methyl]benzoic acid?
3-[amino-(2,5-difluorophenyl)methyl]benzoic acid has a molecular weight of 263.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(2,5-difluorophenyl)methyl]benzoic acid is sourced from PubChem (CID 116938710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).