5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid

C11H11F2NO2 — CID 43737180

IUPAC5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NCC2CC2)c(F)cc1F
InChIInChI=1S/C11H11F2NO2/c12-8-4-9(13)10(3-7(8)11(15)16)14-5-6-1-2-6/h3-4,6,14H,1-2,5H2,(H,15,16)
InChIKeyDGXOXERQNSMZOD-UHFFFAOYSA-N
MW227.21 g/mol
LogP2.48
Rot. Bonds4

About 5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid

5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid (PubChem CID 43737180) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
PubChem CID43737180
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NCC2CC2)c(F)cc1F
InChIInChI=1S/C11H11F2NO2/c12-8-4-9(13)10(3-7(8)11(15)16)14-5-6-1-2-6/h3-4,6,14H,1-2,5H2,(H,15,16)
InChIKeyDGXOXERQNSMZOD-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
CID 61197047
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid
CID 64502134
5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate
CID 43731395
5-(cycloheptylamino)-2,4-difluorobenzoic acid
CID 43737089
2,4-difluoro-5-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62654718
5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
CID 106528385
5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid
CID 80560599
2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 81410924
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid
CID 43737100

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid (CID 43737180) is 5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid is O=C(O)c1cc(NCC2CC2)c(F)cc1F.
What is the InChIKey of 5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid?
The InChIKey is DGXOXERQNSMZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c12-8-4-9(13)10(3-7(8)11(15)16)14-5-6-1-2-6/h3-4,6,14H,1-2,5H2,(H,15,16).
What are the key properties of 5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid?
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid has a molecular weight of 227.21 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid is sourced from PubChem (CID 43737180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).