3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide

C15H23F2N3 — CID 81294671

IUPAC3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N(CCCCC)C(C)C)c(F)c1
InChIInChI=1S/C15H23F2N3/c1-4-5-6-7-20(10(2)3)14-12(16)8-11(15(18)19)9-13(14)17/h8-10H,4-7H2,1-3H3,(H3,18,19)
InChIKeyCUAGYLNGTKYPBI-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.65
Rot. Bonds7

About 3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide

3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide (PubChem CID 81294671) has the molecular formula C15H23F2N3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide
PubChem CID81294671
Molecular FormulaC15H23F2N3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N(CCCCC)C(C)C)c(F)c1
InChIInChI=1S/C15H23F2N3/c1-4-5-6-7-20(10(2)3)14-12(16)8-11(15(18)19)9-13(14)17/h8-10H,4-7H2,1-3H3,(H3,18,19)
InChIKeyCUAGYLNGTKYPBI-UHFFFAOYSA-N
XLogP3.65
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline
CID 55148129
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81293235
4-(diethylamino)-3,5-difluorobenzenecarboximidamide
CID 81293229
4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline
CID 63553234
4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81285521
3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 55002214
4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 114904511
3,5-difluoro-4-propoxybenzenecarboximidamide
CID 81293988
4-methoxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 81303776
4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81285393
2-methyl-6-[propan-2-yl(propyl)amino]pyridine-4-carboximidamide
CID 114768874
4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
CID 43658301

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide (CID 81294671) is 3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(N(CCCCC)C(C)C)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
The InChIKey is CUAGYLNGTKYPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3/c1-4-5-6-7-20(10(2)3)14-12(16)8-11(15(18)19)9-13(14)17/h8-10H,4-7H2,1-3H3,(H3,18,19).
What are the key properties of 3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide?
3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide has a molecular weight of 283.37 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[pentyl(propan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 81294671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).