3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid

C12H15F2NO2 — CID 63183538

IUPAC3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid
SMILESCCC(C)(C)Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H15F2NO2/c1-4-12(2,3)15-10-8(13)5-7(11(16)17)6-9(10)14/h5-6,15H,4H2,1-3H3,(H,16,17)
InChIKeyFRANSTFTHOPBGU-UHFFFAOYSA-N
MW243.25 g/mol
LogP3.26
Rot. Bonds4

About 3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid

3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid (PubChem CID 63183538) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid
PubChem CID63183538
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid
SMILESCCC(C)(C)Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H15F2NO2/c1-4-12(2,3)15-10-8(13)5-7(11(16)17)6-9(10)14/h5-6,15H,4H2,1-3H3,(H,16,17)
InChIKeyFRANSTFTHOPBGU-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,5-difluoro-4-(2-methylbutan-2-ylamino)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

3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 63187608
3,5-difluoro-4-(7-methyloctylamino)benzoic acid
CID 107815542
4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid
CID 63537188
4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid
CID 79400805
3,5-difluoro-4-(2-methoxypropylamino)benzoic acid
CID 102698532
4-(ethylamino)-3-fluoro-5-methanimidoylbenzoic acid
CID 164910792
3,5-difluoro-4-(3-phenylpropylamino)benzoic acid
CID 63187020
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496
4-amino-3-(2-methylbutan-2-ylamino)benzoic acid
CID 82791345
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64551365

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid (CID 63183538) is 3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid is CCC(C)(C)Nc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid?
The InChIKey is FRANSTFTHOPBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-4-12(2,3)15-10-8(13)5-7(11(16)17)6-9(10)14/h5-6,15H,4H2,1-3H3,(H,16,17).
What are the key properties of 3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid?
3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid has a molecular weight of 243.25 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid is sourced from PubChem (CID 63183538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).