2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid

C14H19F2NO2 — CID 83144082

IUPAC2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
SMILESCC(CNc1ccc(C(=O)O)c(F)c1F)C(C)(C)C
InChIInChI=1S/C14H19F2NO2/c1-8(14(2,3)4)7-17-10-6-5-9(13(18)19)11(15)12(10)16/h5-6,8,17H,7H2,1-4H3,(H,18,19)
InChIKeyYZODGGAUJFHWOV-UHFFFAOYSA-N
MW271.31 g/mol
LogP3.76
Rot. Bonds4

About 2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid

2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid (PubChem CID 83144082) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
PubChem CID83144082
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
SMILESCC(CNc1ccc(C(=O)O)c(F)c1F)C(C)(C)C
InChIInChI=1S/C14H19F2NO2/c1-8(14(2,3)4)7-17-10-6-5-9(13(18)19)11(15)12(10)16/h5-6,8,17H,7H2,1-4H3,(H,18,19)
InChIKeyYZODGGAUJFHWOV-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
CID 113282671
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid
CID 79840871
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid
CID 106278422
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid
CID 115310285
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106431100
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid
CID 106257639

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid (CID 83144082) is 2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid is CC(CNc1ccc(C(=O)O)c(F)c1F)C(C)(C)C.
What is the InChIKey of 2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid?
The InChIKey is YZODGGAUJFHWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-8(14(2,3)4)7-17-10-6-5-9(13(18)19)11(15)12(10)16/h5-6,8,17H,7H2,1-4H3,(H,18,19).
What are the key properties of 2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid?
2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid has a molecular weight of 271.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid is sourced from PubChem (CID 83144082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).