4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide

C13H17F2N3O — CID 81294570

IUPAC4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N(CCOC)C2CC2)c(F)c1
InChIInChI=1S/C13H17F2N3O/c1-19-5-4-18(9-2-3-9)12-10(14)6-8(13(16)17)7-11(12)15/h6-7,9H,2-5H2,1H3,(H3,16,17)
InChIKeyCOPFLXQEXFASHA-UHFFFAOYSA-N
MW269.29 g/mol
LogP1.86
Rot. Bonds6

About 4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide

4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide (PubChem CID 81294570) has the molecular formula C13H17F2N3O and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide
PubChem CID81294570
Molecular FormulaC13H17F2N3O
Molecular Weight269.29 g/mol
Exact Mass269.13
IUPAC Name4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N(CCOC)C2CC2)c(F)c1
InChIInChI=1S/C13H17F2N3O/c1-19-5-4-18(9-2-3-9)12-10(14)6-8(13(16)17)7-11(12)15/h6-7,9H,2-5H2,1H3,(H3,16,17)
InChIKeyCOPFLXQEXFASHA-UHFFFAOYSA-N
XLogP1.86
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropyl(2-methoxyethyl)amino]pyridine-4-carboximidamide
CID 54946566
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide
CID 102740176
2-[cyclopropyl(2-methoxyethyl)amino]-3-methylbenzenecarboximidamide
CID 107110124
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide
CID 102740175
4-[cyclopropyl(2-methoxyethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide
CID 61451380
3,5-difluoro-4-[3-(2-methoxyethoxy)propoxy]benzenecarboximidamide
CID 103402805
3,5-difluoro-4-[4-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 81294206
3,5-difluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 81293387
4-(diethylamino)-3,5-difluorobenzenecarboximidamide
CID 81293229
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide
CID 107399003
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81293235
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide?
The IUPAC name of 4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide (CID 81294570) is 4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide.
What is the SMILES notation for 4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide?
The canonical SMILES for 4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(N(CCOC)C2CC2)c(F)c1.
What is the InChIKey of 4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide?
The InChIKey is COPFLXQEXFASHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-19-5-4-18(9-2-3-9)12-10(14)6-8(13(16)17)7-11(12)15/h6-7,9H,2-5H2,1H3,(H3,16,17).
What are the key properties of 4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide?
4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide has a molecular weight of 269.29 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide is sourced from PubChem (CID 81294570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).