3-[(2,2-difluoroethylamino)methyl]benzoic acid

C10H11F2NO2 — CID 103260425

IUPAC3-[(2,2-difluoroethylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC(F)F)c1
InChIInChI=1S/C10H11F2NO2/c11-9(12)6-13-5-7-2-1-3-8(4-7)10(14)15/h1-4,9,13H,5-6H2,(H,14,15)
InChIKeyPBOGQADAVMOHCS-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.74
Rot. Bonds5

About 3-[(2,2-difluoroethylamino)methyl]benzoic acid

3-[(2,2-difluoroethylamino)methyl]benzoic acid (PubChem CID 103260425) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is 3-[(2,2-difluoroethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,2-difluoroethylamino)methyl]benzoic acid
PubChem CID103260425
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name3-[(2,2-difluoroethylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC(F)F)c1
InChIInChI=1S/C10H11F2NO2/c11-9(12)6-13-5-7-2-1-3-8(4-7)10(14)15/h1-4,9,13H,5-6H2,(H,14,15)
InChIKeyPBOGQADAVMOHCS-UHFFFAOYSA-N
XLogP1.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-N-[(3-fluorophenyl)methyl]ethanamine
CID 60921890
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667
3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122031405
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122030784
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030281

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoroethylamino)methyl]benzoic acid?
The IUPAC name of 3-[(2,2-difluoroethylamino)methyl]benzoic acid (CID 103260425) is 3-[(2,2-difluoroethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2,2-difluoroethylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(2,2-difluoroethylamino)methyl]benzoic acid is O=C(O)c1cccc(CNCC(F)F)c1.
What is the InChIKey of 3-[(2,2-difluoroethylamino)methyl]benzoic acid?
The InChIKey is PBOGQADAVMOHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2/c11-9(12)6-13-5-7-2-1-3-8(4-7)10(14)15/h1-4,9,13H,5-6H2,(H,14,15).
What are the key properties of 3-[(2,2-difluoroethylamino)methyl]benzoic acid?
3-[(2,2-difluoroethylamino)methyl]benzoic acid has a molecular weight of 215.20 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoroethylamino)methyl]benzoic acid is sourced from PubChem (CID 103260425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).