4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid

C14H15F2NO2 — CID 79837425

IUPAC4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NC(C2CC2)C2CC2)c(F)c1F
InChIInChI=1S/C14H15F2NO2/c15-11-9(14(18)19)5-6-10(12(11)16)17-13(7-1-2-7)8-3-4-8/h5-8,13,17H,1-4H2,(H,18,19)
InChIKeyFKRBYXFDRBCHFT-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.26
Rot. Bonds5

About 4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid

4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid (PubChem CID 79837425) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid
PubChem CID79837425
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Name4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NC(C2CC2)C2CC2)c(F)c1F
InChIInChI=1S/C14H15F2NO2/c15-11-9(14(18)19)5-6-10(12(11)16)17-13(7-1-2-7)8-3-4-8/h5-8,13,17H,1-4H2,(H,18,19)
InChIKeyFKRBYXFDRBCHFT-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid
CID 79837521
2,3-difluoro-4-[(2-hydroxycyclohexyl)amino]benzoic acid
CID 79837144
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid
CID 114096481
2,3-difluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 79834697
4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid
CID 79841267
2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid
CID 79840405
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
2-(dicyclopropylmethylcarbamoylamino)-5-fluorobenzoic acid
CID 61481026
2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid
CID 106231239
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
CID 79838478
2-chloro-4-(dicyclopropylmethylamino)benzoic acid
CID 62945756

Frequently Asked Questions

What is the IUPAC name of 4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid (CID 79837425) is 4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid is O=C(O)c1ccc(NC(C2CC2)C2CC2)c(F)c1F.
What is the InChIKey of 4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid?
The InChIKey is FKRBYXFDRBCHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c15-11-9(14(18)19)5-6-10(12(11)16)17-13(7-1-2-7)8-3-4-8/h5-8,13,17H,1-4H2,(H,18,19).
What are the key properties of 4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid?
4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid has a molecular weight of 267.27 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid is sourced from PubChem (CID 79837425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).