5-(aminomethyl)-2-(difluoromethyl)benzoic acid

C9H9F2NO2 — CID 123850880

IUPAC5-(aminomethyl)-2-(difluoromethyl)benzoic acid
SMILESNCc1ccc(C(F)F)c(C(=O)O)c1
InChIInChI=1S/C9H9F2NO2/c10-8(11)6-2-1-5(4-12)3-7(6)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKeyVGCCJYNPGJXALY-UHFFFAOYSA-N
MW201.17 g/mol
LogP1.78
Rot. Bonds3

About 5-(aminomethyl)-2-(difluoromethyl)benzoic acid

5-(aminomethyl)-2-(difluoromethyl)benzoic acid (PubChem CID 123850880) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(aminomethyl)-2-(difluoromethyl)benzoic acid
PubChem CID123850880
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name5-(aminomethyl)-2-(difluoromethyl)benzoic acid
SMILESNCc1ccc(C(F)F)c(C(=O)O)c1
InChIInChI=1S/C9H9F2NO2/c10-8(11)6-2-1-5(4-12)3-7(6)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKeyVGCCJYNPGJXALY-UHFFFAOYSA-N
XLogP1.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(difluoromethyl)benzoic acid?
The IUPAC name of 5-(aminomethyl)-2-(difluoromethyl)benzoic acid (CID 123850880) is 5-(aminomethyl)-2-(difluoromethyl)benzoic acid.
What is the SMILES notation for 5-(aminomethyl)-2-(difluoromethyl)benzoic acid?
The canonical SMILES for 5-(aminomethyl)-2-(difluoromethyl)benzoic acid is NCc1ccc(C(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-(aminomethyl)-2-(difluoromethyl)benzoic acid?
The InChIKey is VGCCJYNPGJXALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c10-8(11)6-2-1-5(4-12)3-7(6)9(13)14/h1-3,8H,4,12H2,(H,13,14).
What are the key properties of 5-(aminomethyl)-2-(difluoromethyl)benzoic acid?
5-(aminomethyl)-2-(difluoromethyl)benzoic acid has a molecular weight of 201.17 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(difluoromethyl)benzoic acid is sourced from PubChem (CID 123850880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).