4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine

C16H24FN3 — CID 63291315

IUPAC4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine
SMILES[H]/N=C1/c2cc(F)ccc2CN1CCCCN(C)C(C)C
InChIInChI=1S/C16H24FN3/c1-12(2)19(3)8-4-5-9-20-11-13-6-7-14(17)10-15(13)16(20)18/h6-7,10,12,18H,4-5,8-9,11H2,1-3H3/b18-16-
InChIKeyPPOGQTZTARPFAJ-VLGSPTGOSA-N
MW277.39 g/mol
LogP3.09
Rot. Bonds6

About 4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine

4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 63291315) has the molecular formula C16H24FN3 and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine
PubChem CID63291315
Molecular FormulaC16H24FN3
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC Name4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine
SMILES[H]/N=C1/c2cc(F)ccc2CN1CCCCN(C)C(C)C
InChIInChI=1S/C16H24FN3/c1-12(2)19(3)8-4-5-9-20-11-13-6-7-14(17)10-15(13)16(20)18/h6-7,10,12,18H,4-5,8-9,11H2,1-3H3/b18-16-
InChIKeyPPOGQTZTARPFAJ-VLGSPTGOSA-N
XLogP3.09
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylpropan-1-amine
CID 106033698
2-butyl-6-fluoro-3H-isoindol-1-imine
CID 63291865
N-[2-(5-fluoro-3-imino-1H-isoindol-2-yl)ethyl]-N-methylcyclopropanamine
CID 63291269
N-[3-(5-fluoro-3-imino-1H-isoindol-2-yl)propyl]methanesulfonamide
CID 106337066
6-fluoro-2-(3-methoxy-2-methylpropyl)-3H-isoindol-1-imine
CID 63291313
6-fluoro-2-[(4-propan-2-ylphenyl)methyl]-3H-isoindol-1-imine
CID 63536482
2-(2-cyclopentylethyl)-6-fluoro-3H-isoindol-1-imine
CID 63536640
6-fluoro-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine
CID 63291648
6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine
CID 55203061
3-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-propylpropanamide
CID 63291837
6-fluoro-2-(1-methoxy-3-methylbutan-2-yl)-3H-isoindol-1-imine
CID 65049214
6-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-3H-isoindol-1-imine
CID 63291266

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine (CID 63291315) is 4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine is [H]/N=C1/c2cc(F)ccc2CN1CCCCN(C)C(C)C.
What is the InChIKey of 4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is PPOGQTZTARPFAJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H24FN3/c1-12(2)19(3)8-4-5-9-20-11-13-6-7-14(17)10-15(13)16(20)18/h6-7,10,12,18H,4-5,8-9,11H2,1-3H3/b18-16-.
What are the key properties of 4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine?
4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 277.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 63291315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).