2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid

C11H8F5NO2 — CID 106214821

IUPAC2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2(C(F)(F)F)CC2)c(F)c1F
InChIInChI=1S/C11H8F5NO2/c12-7-5(9(18)19)1-2-6(8(7)13)17-10(3-4-10)11(14,15)16/h1-2,17H,3-4H2,(H,18,19)
InChIKeyJASHFNZAPKDAKA-UHFFFAOYSA-N
MW281.18 g/mol
LogP3.17
Rot. Bonds3

About 2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid

2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid (PubChem CID 106214821) has the molecular formula C11H8F5NO2 and a molecular weight of 281.18 g/mol. Its IUPAC name is 2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
PubChem CID106214821
Molecular FormulaC11H8F5NO2
Molecular Weight281.18 g/mol
Exact Mass281.05
IUPAC Name2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2(C(F)(F)F)CC2)c(F)c1F
InChIInChI=1S/C11H8F5NO2/c12-7-5(9(18)19)1-2-6(8(7)13)17-10(3-4-10)11(14,15)16/h1-2,17H,3-4H2,(H,18,19)
InChIKeyJASHFNZAPKDAKA-UHFFFAOYSA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

p-Acetamidobenzoic acid
CID 19266
4-(Dimethylamino)benzoic acid
CID 12092
4-(Hexadecylamino)benzoic acid
CID 47263
4-(Methylamino)benzoic acid
CID 66345
Benzoic acid, 4-(diethylamino)-
CID 79480
4-(Benzoylamino)benzoic acid
CID 252597
4-Thioureidobenzoic acid
CID 736216
4-((Aminocarbonyl)amino)benzoic acid
CID 80564
4-(Benzylamino)benzoic acid
CID 853546
4-Amino-3-fluorobenzoic acid
CID 9971
Acedoben sodium
CID 23681162
2-((4-Carboxyphenyl)amino)benzoic acid
CID 205082

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid (CID 106214821) is 2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid is O=C(O)c1ccc(NC2(C(F)(F)F)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
The InChIKey is JASHFNZAPKDAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5NO2/c12-7-5(9(18)19)1-2-6(8(7)13)17-10(3-4-10)11(14,15)16/h1-2,17H,3-4H2,(H,18,19).
What are the key properties of 2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid has a molecular weight of 281.18 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid is sourced from PubChem (CID 106214821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).