4-(1,1-difluoropropan-2-ylamino)benzoic acid

C10H11F2NO2 — CID 102868222

IUPAC4-(1,1-difluoropropan-2-ylamino)benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)C(F)F
InChIInChI=1S/C10H11F2NO2/c1-6(9(11)12)13-8-4-2-7(3-5-8)10(14)15/h2-6,9,13H,1H3,(H,14,15)
InChIKeyGAZYKPADOABUPO-UHFFFAOYSA-N
MW215.20 g/mol
LogP2.45
Rot. Bonds4

About 4-(1,1-difluoropropan-2-ylamino)benzoic acid

4-(1,1-difluoropropan-2-ylamino)benzoic acid (PubChem CID 102868222) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is 4-(1,1-difluoropropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-(1,1-difluoropropan-2-ylamino)benzoic acid
PubChem CID102868222
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name4-(1,1-difluoropropan-2-ylamino)benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)C(F)F
InChIInChI=1S/C10H11F2NO2/c1-6(9(11)12)13-8-4-2-7(3-5-8)10(14)15/h2-6,9,13H,1H3,(H,14,15)
InChIKeyGAZYKPADOABUPO-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1R)-1-carboxyethyl]amino]benzoic acid
CID 45089845
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 65332857
2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid
CID 127020420
4-(1-aminopropan-2-ylamino)benzoic acid
CID 103387752
N-(1,1-difluoropropan-2-yl)-4-iodoaniline
CID 102868199
N-(1,1-difluoropropan-2-yl)-4-methylsulfonylaniline
CID 102867799
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[(2,2-difluoroacetyl)amino]benzoic acid
CID 103513089
4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid
CID 107705412
4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid
CID 15508802
1-(1-hydroxyethylamino)ethanol;terephthalic acid
CID 175260616

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoropropan-2-ylamino)benzoic acid?
The IUPAC name of 4-(1,1-difluoropropan-2-ylamino)benzoic acid (CID 102868222) is 4-(1,1-difluoropropan-2-ylamino)benzoic acid.
What is the SMILES notation for 4-(1,1-difluoropropan-2-ylamino)benzoic acid?
The canonical SMILES for 4-(1,1-difluoropropan-2-ylamino)benzoic acid is CC(Nc1ccc(C(=O)O)cc1)C(F)F.
What is the InChIKey of 4-(1,1-difluoropropan-2-ylamino)benzoic acid?
The InChIKey is GAZYKPADOABUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2/c1-6(9(11)12)13-8-4-2-7(3-5-8)10(14)15/h2-6,9,13H,1H3,(H,14,15).
What are the key properties of 4-(1,1-difluoropropan-2-ylamino)benzoic acid?
4-(1,1-difluoropropan-2-ylamino)benzoic acid has a molecular weight of 215.20 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoropropan-2-ylamino)benzoic acid is sourced from PubChem (CID 102868222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).