3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide

C16H24FN3 — CID 107117979

IUPAC3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCC(CC)(CC)C2)c1F
InChIInChI=1S/C16H24FN3/c1-3-16(4-2)8-9-20(11-16)10-12-6-5-7-13(14(12)17)15(18)19/h5-7H,3-4,8-11H2,1-2H3,(H3,18,19)
InChIKeyBUNNOGCKEHGRGP-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.12
Rot. Bonds5

About 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide

3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide (PubChem CID 107117979) has the molecular formula C16H24FN3 and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
PubChem CID107117979
Molecular FormulaC16H24FN3
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC Name3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCC(CC)(CC)C2)c1F
InChIInChI=1S/C16H24FN3/c1-3-16(4-2)8-9-20(11-16)10-12-6-5-7-13(14(12)17)15(18)19/h5-7H,3-4,8-11H2,1-2H3,(H3,18,19)
InChIKeyBUNNOGCKEHGRGP-UHFFFAOYSA-N
XLogP3.12
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.12
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

3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115651
2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 107117747
3-[(4,4-diethylpiperidin-1-yl)methyl]-2-fluoroaniline
CID 107347423
3-[(4,4-diethylpiperidin-1-yl)methyl]pyridine-2-carboximidamide
CID 63158312
3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107118005
2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
CID 112616380
methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
CID 82969445
3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 63158889
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107117878
2-fluoro-3-(1,2,4-triazol-1-ylmethyl)benzenecarboximidamide
CID 107118050
2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 107404843
3-[(dipropylamino)methyl]-2-fluorobenzenecarboximidamide
CID 107117720

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide (CID 107117979) is 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CCC(CC)(CC)C2)c1F.
What is the InChIKey of 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide?
The InChIKey is BUNNOGCKEHGRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3/c1-3-16(4-2)8-9-20(11-16)10-12-6-5-7-13(14(12)17)15(18)19/h5-7H,3-4,8-11H2,1-2H3,(H3,18,19).
What are the key properties of 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide?
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide has a molecular weight of 277.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107117979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).