[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride

C13H17ClFIN2O — CID 120806444

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cc(F)ccc2I)C1.Cl
InChIInChI=1S/C13H16FIN2O.ClH/c1-13(7-16)4-5-17(8-13)12(18)10-6-9(14)2-3-11(10)15;/h2-3,6H,4-5,7-8,16H2,1H3;1H
InChIKeySYBWDWRPINFZBB-UHFFFAOYSA-N
MW398.65 g/mol
LogP2.66
Rot. Bonds2

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride (PubChem CID 120806444) has the molecular formula C13H17ClFIN2O and a molecular weight of 398.65 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
PubChem CID120806444
Molecular FormulaC13H17ClFIN2O
Molecular Weight398.65 g/mol
Exact Mass398.01
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cc(F)ccc2I)C1.Cl
InChIInChI=1S/C13H16FIN2O.ClH/c1-13(7-16)4-5-17(8-13)12(18)10-6-9(14)2-3-11(10)15;/h2-3,6H,4-5,7-8,16H2,1H3;1H
InChIKeySYBWDWRPINFZBB-UHFFFAOYSA-N
XLogP2.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.65
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 120810092
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(7-fluoroquinoxalin-5-yl)methanone;dihydrochloride
CID 120809688
aziridin-1-yl-(5-fluoro-2-iodophenyl)methanone
CID 130874927
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(7-fluoro-2,3-dimethylquinoxalin-5-yl)methanone;dihydrochloride
CID 120808856
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
CID 120805675
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
CID 120806998
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 120808492
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 120808782
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120806286
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone;hydrochloride
CID 120805886

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride (CID 120806444) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride is CC1(CN)CCN(C(=O)c2cc(F)ccc2I)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride?
The InChIKey is SYBWDWRPINFZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FIN2O.ClH/c1-13(7-16)4-5-17(8-13)12(18)10-6-9(14)2-3-11(10)15;/h2-3,6H,4-5,7-8,16H2,1H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride has a molecular weight of 398.65 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride is sourced from PubChem (CID 120806444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).