2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid

C13H15F2NO2 — CID 43737134

IUPAC2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid
SMILESCC(Nc1cc(C(=O)O)c(F)cc1F)C1(C)CC1
InChIInChI=1S/C13H15F2NO2/c1-7(13(2)3-4-13)16-11-5-8(12(17)18)9(14)6-10(11)15/h5-7,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyYBVBVNYIWDYBDQ-UHFFFAOYSA-N
MW255.26 g/mol
LogP3.26
Rot. Bonds4

About 2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid

2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid (PubChem CID 43737134) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid
PubChem CID43737134
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid
SMILESCC(Nc1cc(C(=O)O)c(F)cc1F)C1(C)CC1
InChIInChI=1S/C13H15F2NO2/c1-7(13(2)3-4-13)16-11-5-8(12(17)18)9(14)6-10(11)15/h5-7,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyYBVBVNYIWDYBDQ-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535
5-[(2,2-dimethylcyclopentanecarbonyl)amino]-2,4-difluorobenzoic acid
CID 107175258
2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline
CID 107643869
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
CID 63993254
2,4-difluoro-5-(1-pyridin-2-ylethylamino)benzoic acid
CID 43737120
2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183363
2-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-5-(trifluoromethyl)aniline
CID 55193729
5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
CID 103513190
2,4-difluoro-5-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455459
5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid
CID 61335529
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid (CID 43737134) is 2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid is CC(Nc1cc(C(=O)O)c(F)cc1F)C1(C)CC1.
What is the InChIKey of 2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid?
The InChIKey is YBVBVNYIWDYBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-7(13(2)3-4-13)16-11-5-8(12(17)18)9(14)6-10(11)15/h5-7,16H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid?
2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid has a molecular weight of 255.26 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 2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid is sourced from PubChem (CID 43737134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).