4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid

C14H15F2NO2 — CID 114096481

IUPAC4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCC2(C3CC3)CC2)c(F)c1F
InChIInChI=1S/C14H15F2NO2/c15-11-9(13(18)19)3-4-10(12(11)16)17-7-14(5-6-14)8-1-2-8/h3-4,8,17H,1-2,5-7H2,(H,18,19)
InChIKeyYVTISUULMJHLBQ-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.27
Rot. Bonds5

About 4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid

4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid (PubChem CID 114096481) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid
PubChem CID114096481
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Name4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCC2(C3CC3)CC2)c(F)c1F
InChIInChI=1S/C14H15F2NO2/c15-11-9(13(18)19)3-4-10(12(11)16)17-7-14(5-6-14)8-1-2-8/h3-4,8,17H,1-2,5-7H2,(H,18,19)
InChIKeyYVTISUULMJHLBQ-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103967280
2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid
CID 114189738
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
CID 79840391
2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 79835103
4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79837693
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 107540461
2-amino-5-[(1-cyclopropylcyclopropyl)methylamino]pyridine-4-carboxylic acid
CID 114195473
2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107419155
4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid
CID 81093298
4-[2-[cyclopentyl(methyl)amino]ethylamino]-2,3-difluorobenzoic acid
CID 79834906
methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
CID 115455150
4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid
CID 79837425

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid (CID 114096481) is 4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid is O=C(O)c1ccc(NCC2(C3CC3)CC2)c(F)c1F.
What is the InChIKey of 4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid?
The InChIKey is YVTISUULMJHLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c15-11-9(13(18)19)3-4-10(12(11)16)17-7-14(5-6-14)8-1-2-8/h3-4,8,17H,1-2,5-7H2,(H,18,19).
What are the key properties of 4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid?
4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid has a molecular weight of 267.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 114096481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).