4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid

C12H13F2NO2 — CID 63185465

IUPAC4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid
SMILESCC1(C)CC1Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H13F2NO2/c1-12(2)5-9(12)15-10-7(13)3-6(11(16)17)4-8(10)14/h3-4,9,15H,5H2,1-2H3,(H,16,17)
InChIKeyLHDWXYANLNLAEY-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.87
Rot. Bonds3

About 4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid

4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid (PubChem CID 63185465) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid
PubChem CID63185465
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid
SMILESCC1(C)CC1Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H13F2NO2/c1-12(2)5-9(12)15-10-7(13)3-6(11(16)17)4-8(10)14/h3-4,9,15H,5H2,1-2H3,(H,16,17)
InChIKeyLHDWXYANLNLAEY-UHFFFAOYSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid
CID 63184944
5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid
CID 113394253
4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid
CID 63538499
4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 79873059
3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid
CID 103968357
4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid
CID 63539369
4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid
CID 63537188
3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid
CID 63183538
3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid
CID 79834911
3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid
CID 114093739
3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 63187608
3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107418977

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid (CID 63185465) is 4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid is CC1(C)CC1Nc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid?
The InChIKey is LHDWXYANLNLAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-12(2)5-9(12)15-10-7(13)3-6(11(16)17)4-8(10)14/h3-4,9,15H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid?
4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid has a molecular weight of 241.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcyclopropyl)amino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 63185465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).