5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide

C14H20FN3 — CID 63667982

IUPAC5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1N1CCCC(C)CC1
InChIInChI=1S/C14H20FN3/c1-10-3-2-7-18(8-6-10)13-5-4-11(15)9-12(13)14(16)17/h4-5,9-10H,2-3,6-8H2,1H3,(H3,16,17)
InChIKeyISIVRKKMJHZXGW-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.74
Rot. Bonds2

About 5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide

5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide (PubChem CID 63667982) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide
PubChem CID63667982
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1N1CCCC(C)CC1
InChIInChI=1S/C14H20FN3/c1-10-3-2-7-18(8-6-10)13-5-4-11(15)9-12(13)14(16)17/h4-5,9-10H,2-3,6-8H2,1H3,(H3,16,17)
InChIKeyISIVRKKMJHZXGW-UHFFFAOYSA-N
XLogP2.74
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.74
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

5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77004346
2-(3-ethoxypiperidin-1-yl)-5-fluorobenzenecarboximidamide
CID 63668655
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
CID 63667633
5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide
CID 63668491
4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 63624277
5-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 55232505
5-methyl-2-piperidin-1-ylbenzenecarboximidamide
CID 107930307
3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide
CID 63088218
2-(3-hydroxypiperidin-1-yl)-5-methylbenzenecarboximidamide
CID 114017272
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107930632
2-bromo-3-fluoro-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 107536352

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide (CID 63667982) is 5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1N1CCCC(C)CC1.
What is the InChIKey of 5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide?
The InChIKey is ISIVRKKMJHZXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c1-10-3-2-7-18(8-6-10)13-5-4-11(15)9-12(13)14(16)17/h4-5,9-10H,2-3,6-8H2,1H3,(H3,16,17).
What are the key properties of 5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide?
5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide has a molecular weight of 249.33 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 63667982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).