4-(2,2-difluoroethylamino)-2-methylbenzoic acid

C10H11F2NO2 — CID 115408718

IUPAC4-(2,2-difluoroethylamino)-2-methylbenzoic acid
SMILESCc1cc(NCC(F)F)ccc1C(=O)O
InChIInChI=1S/C10H11F2NO2/c1-6-4-7(13-5-9(11)12)2-3-8(6)10(14)15/h2-4,9,13H,5H2,1H3,(H,14,15)
InChIKeyVVDPJSQPNDTGLN-UHFFFAOYSA-N
MW215.20 g/mol
LogP2.37
Rot. Bonds4

About 4-(2,2-difluoroethylamino)-2-methylbenzoic acid

4-(2,2-difluoroethylamino)-2-methylbenzoic acid (PubChem CID 115408718) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-2-methylbenzoic acid
PubChem CID115408718
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name4-(2,2-difluoroethylamino)-2-methylbenzoic acid
SMILESCc1cc(NCC(F)F)ccc1C(=O)O
InChIInChI=1S/C10H11F2NO2/c1-6-4-7(13-5-9(11)12)2-3-8(6)10(14)15/h2-4,9,13H,5H2,1H3,(H,14,15)
InChIKeyVVDPJSQPNDTGLN-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
N-(2,2-difluoroethyl)-4-(ethylamino)-2-methylbenzamide
CID 113400228
4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid
CID 106115605
4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513243
2-methyl-4-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106339855
2-methyl-4-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419253
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 81282265
4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid
CID 113400031
4-[3-(diethylamino)propylamino]-2-methylbenzoic acid
CID 81281767

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-2-methylbenzoic acid?
The IUPAC name of 4-(2,2-difluoroethylamino)-2-methylbenzoic acid (CID 115408718) is 4-(2,2-difluoroethylamino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-2-methylbenzoic acid?
The canonical SMILES for 4-(2,2-difluoroethylamino)-2-methylbenzoic acid is Cc1cc(NCC(F)F)ccc1C(=O)O.
What is the InChIKey of 4-(2,2-difluoroethylamino)-2-methylbenzoic acid?
The InChIKey is VVDPJSQPNDTGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2/c1-6-4-7(13-5-9(11)12)2-3-8(6)10(14)15/h2-4,9,13H,5H2,1H3,(H,14,15).
What are the key properties of 4-(2,2-difluoroethylamino)-2-methylbenzoic acid?
4-(2,2-difluoroethylamino)-2-methylbenzoic acid has a molecular weight of 215.20 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-2-methylbenzoic acid is sourced from PubChem (CID 115408718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).