4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide

C16H17F2N3 — CID 81285393

IUPAC4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N(CC)Cc2ccccc2)c(F)c1
InChIInChI=1S/C16H17F2N3/c1-2-21(10-11-6-4-3-5-7-11)15-13(17)8-12(16(19)20)9-14(15)18/h3-9H,2,10H2,1H3,(H3,19,20)
InChIKeyXEOPPTQEWVJKJT-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.28
Rot. Bonds5

About 4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide

4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide (PubChem CID 81285393) has the molecular formula C16H17F2N3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide
PubChem CID81285393
Molecular FormulaC16H17F2N3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N(CC)Cc2ccccc2)c(F)c1
InChIInChI=1S/C16H17F2N3/c1-2-21(10-11-6-4-3-5-7-11)15-13(17)8-12(16(19)20)9-14(15)18/h3-9H,2,10H2,1H3,(H3,19,20)
InChIKeyXEOPPTQEWVJKJT-UHFFFAOYSA-N
XLogP3.28
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-(diethylamino)-3,5-difluorobenzenecarboximidamide
CID 81293229
4-[ethyl(pyridin-2-ylmethyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81285682
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81293235
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide
CID 107399003
2-[benzyl(ethyl)amino]-3-methylbenzenecarboximidamide
CID 107109995
2-[benzyl(ethyl)amino]pyrimidine-4-carboximidamide
CID 107550123
2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide
CID 114883608
4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide
CID 61075864
3-[(N-butylanilino)methyl]benzenecarboximidamide
CID 64585202
3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 81294671
4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81285521
4-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarboximidamide
CID 55011485

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide?
The IUPAC name of 4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide (CID 81285393) is 4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide.
What is the SMILES notation for 4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide?
The canonical SMILES for 4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(N(CC)Cc2ccccc2)c(F)c1.
What is the InChIKey of 4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide?
The InChIKey is XEOPPTQEWVJKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3/c1-2-21(10-11-6-4-3-5-7-11)15-13(17)8-12(16(19)20)9-14(15)18/h3-9H,2,10H2,1H3,(H3,19,20).
What are the key properties of 4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide?
4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide has a molecular weight of 289.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide is sourced from PubChem (CID 81285393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).